data_6393 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6393 _Entry.Title ; Refined solution structure of the human TSG-6 Link module ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-11-17 _Entry.Accession_date 2004-11-17 _Entry.Last_release_date 2005-04-12 _Entry.Original_release_date 2005-04-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 C. Blundell . D. . 6393 2 P. Teriete . . . 6393 3 J. Kahmann . D. . 6393 4 A. Pickford . R. . 6393 5 I. Campbell . D. . 6393 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6393 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 681 6393 '13C chemical shifts' 427 6393 '15N chemical shifts' 113 6393 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-04-12 2004-11-17 original author . 6393 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6392 'Free form' 6393 BMRB 7221 'Link_TSG6 and hyaluronan octasaccharide complex, additional set of chemical shifts' 6393 BMRB 7222 'Link_TSG6 free form, additional set of chemical shifts' 6393 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6393 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15718240 _Citation.Full_citation . _Citation.Title ; Towards a structure for a hyaluronan-TSG-6 complex by modeling and NMR spectroscopy: Insights into other members of the link module superfamily ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Blundell . D. . 6393 1 2 A. Almond . . . 6393 1 3 D. Mahoney . J. . 6393 1 4 P. Deangelis . L. . 6393 1 5 I. Campbell . D. . 6393 1 6 A. Day . J. . 6393 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'hyaluronan-binding domain' 6393 1 'carbohydrate-binding domain' 6393 1 'Link module' 6393 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Link_TSG6 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Link_TSG6 _Assembly.Entry_ID 6393 _Assembly.ID 1 _Assembly.Name 'human TSG-6' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6393 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Link TSG6' 1 $Link_TSG6 . . . native . . . . . 6393 1 2 'HA octasaccharide' 2 $HA_octasaccharide . . . native . . . . . 6393 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 92 92 SG . . . . . . . . . . 6393 1 2 disulfide single . 1 . 1 CYS 47 47 SG . 1 . 1 CYS 68 68 SG . . . . . . . . . . 6393 1 3 glycosidic single . 2 . 2 BNA 1 1 C1 . 2 . 2 BGC 2 2 O3 . . . . . . . . . . 6393 1 4 glycosidic single . 2 . 2 BGC 2 2 C1 . 2 . 2 BNA 3 3 O4 . . . . . . . . . . 6393 1 5 glycosidic single . 2 . 2 BNA 3 3 C1 . 2 . 2 BGC 4 4 O3 . . . . . . . . . . 6393 1 6 glycosidic single . 2 . 2 BGC 4 4 C1 . 2 . 2 BNA 5 5 O4 . . . . . . . . . . 6393 1 7 glycosidic single . 2 . 2 BNA 5 5 C1 . 2 . 2 BGC 6 6 O3 . . . . . . . . . . 6393 1 8 glycosidic single . 2 . 2 BGC 6 6 C1 . 2 . 2 BNA 7 7 O4 . . . . . . . . . . 6393 1 9 glycosidic single . 2 . 2 BNA 7 7 C1 . 2 . 2 BGC 8 8 O3 . . . . . . . . . . 6393 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1O7C . . . . . . 6393 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'human TSG-6' system 6393 1 'Link TSG6' abbreviation 6393 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Link_TSG6 _Entity.Sf_category entity _Entity.Sf_framecode Link_TSG6 _Entity.Entry_ID 6393 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human TSG-6' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GVYHREARSGKYKLTYAEAK AVCEFEGGHLATYKQLEAAR KIGFHVCAAGWMAKGRVGYP IVKPGPNCGFGKTGIIDYGI RLNRSERWDAYCYNPHAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6392 . Link_TSG6 . . . . . 100.00 98 100.00 100.00 7.62e-65 . . . . 6393 1 2 no BMRB 7221 . Link_TSG6 . . . . . 100.00 98 100.00 100.00 7.62e-65 . . . . 6393 1 3 no BMRB 7222 . Link_TSG6 . . . . . 100.00 98 100.00 100.00 7.62e-65 . . . . 6393 1 4 no PDB 1O7B . "Refined Solution Structure Of The Human Tsg-6 Link Module" . . . . . 100.00 98 100.00 100.00 7.62e-65 . . . . 6393 1 5 no PDB 1O7C . "Solution Structure Of The Human Tsg-6 Link Module In The Presence Of A Hyaluronan Octasaccharide" . . . . . 100.00 98 100.00 100.00 7.62e-65 . . . . 6393 1 6 no PDB 2PF5 . "Crystal Structure Of The Human Tsg-6 Link Module" . . . . . 100.00 98 100.00 100.00 7.62e-65 . . . . 6393 1 7 no DBJ BAE24204 . "unnamed protein product [Mus musculus]" . . . . . 100.00 275 96.94 98.98 2.36e-61 . . . . 6393 1 8 no DBJ BAJ20799 . "tumor necrosis factor, alpha-induced protein 6 [synthetic construct]" . . . . . 100.00 277 100.00 100.00 8.65e-64 . . . . 6393 1 9 no EMBL CAD12353 . "TSG-6 protein [Homo sapiens]" . . . . . 100.00 277 100.00 100.00 8.65e-64 . . . . 6393 1 10 no EMBL CAD13434 . "TSG-6 protein [Homo sapiens]" . . . . . 100.00 277 100.00 100.00 9.33e-64 . . . . 6393 1 11 no EMBL CAH74219 . "tumor necrosis factor-stimulated protein TSG-6 precursor [Bos taurus]" . . . . . 100.00 280 98.98 100.00 3.97e-63 . . . . 6393 1 12 no GB AAA03342 . "secreted hyaluronate binding protein [Oryctolagus cuniculus]" . . . . . 100.00 276 97.96 97.96 1.96e-61 . . . . 6393 1 13 no GB AAB00792 . "adhesion receptor CD44 [Homo sapiens]" . . . . . 100.00 277 97.96 97.96 1.81e-61 . . . . 6393 1 14 no GB AAC53527 . "TNF-stimulated gene 6 protein [Mus musculus]" . . . . . 100.00 275 96.94 98.98 2.36e-61 . . . . 6393 1 15 no GB AAH21155 . "Tnfaip6 protein [Mus musculus]" . . . . . 100.00 275 96.94 98.98 2.36e-61 . . . . 6393 1 16 no GB AAH30205 . "Tumor necrosis factor, alpha-induced protein 6 [Homo sapiens]" . . . . . 100.00 277 100.00 100.00 8.65e-64 . . . . 6393 1 17 no REF NP_001007814 . "tumor necrosis factor-inducible gene 6 protein precursor [Bos taurus]" . . . . . 100.00 280 98.98 100.00 3.97e-63 . . . . 6393 1 18 no REF NP_001075375 . "tumor necrosis factor alpha-induced protein 6 precursor [Equus caballus]" . . . . . 100.00 277 98.98 100.00 4.20e-63 . . . . 6393 1 19 no REF NP_001075780 . "tumor necrosis factor-inducible gene 6 protein precursor [Oryctolagus cuniculus]" . . . . . 100.00 276 97.96 97.96 1.96e-61 . . . . 6393 1 20 no REF NP_001252869 . "tumor necrosis factor-inducible gene 6 protein precursor [Macaca mulatta]" . . . . . 100.00 277 97.96 100.00 3.38e-63 . . . . 6393 1 21 no REF NP_009046 . "tumor necrosis factor-inducible gene 6 protein precursor [Homo sapiens]" . . . . . 100.00 277 100.00 100.00 8.65e-64 . . . . 6393 1 22 no SP O08859 . "RecName: Full=Tumor necrosis factor-inducible gene 6 protein; AltName: Full=TNF-stimulated gene 6 protein; Short=TSG-6; AltName" . . . . . 100.00 275 96.94 98.98 2.36e-61 . . . . 6393 1 23 no SP P98065 . "RecName: Full=Tumor necrosis factor-inducible gene 6 protein; AltName: Full=Hyaluronate-binding protein PS4; AltName: Full=TNF-" . . . . . 100.00 276 97.96 97.96 1.96e-61 . . . . 6393 1 24 no SP P98066 . "RecName: Full=Tumor necrosis factor-inducible gene 6 protein; AltName: Full=Hyaluronate-binding protein; AltName: Full=TNF-stim" . . . . . 100.00 277 100.00 100.00 8.65e-64 . . . . 6393 1 25 no TPG DAA32671 . "TPA: tumor necrosis factor, alpha-induced protein 6 [Bos taurus]" . . . . . 100.00 280 98.98 100.00 3.97e-63 . . . . 6393 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human TSG-6' common 6393 1 'Link TSG6' abbreviation 6393 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 6393 1 2 . VAL . 6393 1 3 . TYR . 6393 1 4 . HIS . 6393 1 5 . ARG . 6393 1 6 . GLU . 6393 1 7 . ALA . 6393 1 8 . ARG . 6393 1 9 . SER . 6393 1 10 . GLY . 6393 1 11 . LYS . 6393 1 12 . TYR . 6393 1 13 . LYS . 6393 1 14 . LEU . 6393 1 15 . THR . 6393 1 16 . TYR . 6393 1 17 . ALA . 6393 1 18 . GLU . 6393 1 19 . ALA . 6393 1 20 . LYS . 6393 1 21 . ALA . 6393 1 22 . VAL . 6393 1 23 . CYS . 6393 1 24 . GLU . 6393 1 25 . PHE . 6393 1 26 . GLU . 6393 1 27 . GLY . 6393 1 28 . GLY . 6393 1 29 . HIS . 6393 1 30 . LEU . 6393 1 31 . ALA . 6393 1 32 . THR . 6393 1 33 . TYR . 6393 1 34 . LYS . 6393 1 35 . GLN . 6393 1 36 . LEU . 6393 1 37 . GLU . 6393 1 38 . ALA . 6393 1 39 . ALA . 6393 1 40 . ARG . 6393 1 41 . LYS . 6393 1 42 . ILE . 6393 1 43 . GLY . 6393 1 44 . PHE . 6393 1 45 . HIS . 6393 1 46 . VAL . 6393 1 47 . CYS . 6393 1 48 . ALA . 6393 1 49 . ALA . 6393 1 50 . GLY . 6393 1 51 . TRP . 6393 1 52 . MET . 6393 1 53 . ALA . 6393 1 54 . LYS . 6393 1 55 . GLY . 6393 1 56 . ARG . 6393 1 57 . VAL . 6393 1 58 . GLY . 6393 1 59 . TYR . 6393 1 60 . PRO . 6393 1 61 . ILE . 6393 1 62 . VAL . 6393 1 63 . LYS . 6393 1 64 . PRO . 6393 1 65 . GLY . 6393 1 66 . PRO . 6393 1 67 . ASN . 6393 1 68 . CYS . 6393 1 69 . GLY . 6393 1 70 . PHE . 6393 1 71 . GLY . 6393 1 72 . LYS . 6393 1 73 . THR . 6393 1 74 . GLY . 6393 1 75 . ILE . 6393 1 76 . ILE . 6393 1 77 . ASP . 6393 1 78 . TYR . 6393 1 79 . GLY . 6393 1 80 . ILE . 6393 1 81 . ARG . 6393 1 82 . LEU . 6393 1 83 . ASN . 6393 1 84 . ARG . 6393 1 85 . SER . 6393 1 86 . GLU . 6393 1 87 . ARG . 6393 1 88 . TRP . 6393 1 89 . ASP . 6393 1 90 . ALA . 6393 1 91 . TYR . 6393 1 92 . CYS . 6393 1 93 . TYR . 6393 1 94 . ASN . 6393 1 95 . PRO . 6393 1 96 . HIS . 6393 1 97 . ALA . 6393 1 98 . LYS . 6393 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6393 1 . VAL 2 2 6393 1 . TYR 3 3 6393 1 . HIS 4 4 6393 1 . ARG 5 5 6393 1 . GLU 6 6 6393 1 . ALA 7 7 6393 1 . ARG 8 8 6393 1 . SER 9 9 6393 1 . GLY 10 10 6393 1 . LYS 11 11 6393 1 . TYR 12 12 6393 1 . LYS 13 13 6393 1 . LEU 14 14 6393 1 . THR 15 15 6393 1 . TYR 16 16 6393 1 . ALA 17 17 6393 1 . GLU 18 18 6393 1 . ALA 19 19 6393 1 . LYS 20 20 6393 1 . ALA 21 21 6393 1 . VAL 22 22 6393 1 . CYS 23 23 6393 1 . GLU 24 24 6393 1 . PHE 25 25 6393 1 . GLU 26 26 6393 1 . GLY 27 27 6393 1 . GLY 28 28 6393 1 . HIS 29 29 6393 1 . LEU 30 30 6393 1 . ALA 31 31 6393 1 . THR 32 32 6393 1 . TYR 33 33 6393 1 . LYS 34 34 6393 1 . GLN 35 35 6393 1 . LEU 36 36 6393 1 . GLU 37 37 6393 1 . ALA 38 38 6393 1 . ALA 39 39 6393 1 . ARG 40 40 6393 1 . LYS 41 41 6393 1 . ILE 42 42 6393 1 . GLY 43 43 6393 1 . PHE 44 44 6393 1 . HIS 45 45 6393 1 . VAL 46 46 6393 1 . CYS 47 47 6393 1 . ALA 48 48 6393 1 . ALA 49 49 6393 1 . GLY 50 50 6393 1 . TRP 51 51 6393 1 . MET 52 52 6393 1 . ALA 53 53 6393 1 . LYS 54 54 6393 1 . GLY 55 55 6393 1 . ARG 56 56 6393 1 . VAL 57 57 6393 1 . GLY 58 58 6393 1 . TYR 59 59 6393 1 . PRO 60 60 6393 1 . ILE 61 61 6393 1 . VAL 62 62 6393 1 . LYS 63 63 6393 1 . PRO 64 64 6393 1 . GLY 65 65 6393 1 . PRO 66 66 6393 1 . ASN 67 67 6393 1 . CYS 68 68 6393 1 . GLY 69 69 6393 1 . PHE 70 70 6393 1 . GLY 71 71 6393 1 . LYS 72 72 6393 1 . THR 73 73 6393 1 . GLY 74 74 6393 1 . ILE 75 75 6393 1 . ILE 76 76 6393 1 . ASP 77 77 6393 1 . TYR 78 78 6393 1 . GLY 79 79 6393 1 . ILE 80 80 6393 1 . ARG 81 81 6393 1 . LEU 82 82 6393 1 . ASN 83 83 6393 1 . ARG 84 84 6393 1 . SER 85 85 6393 1 . GLU 86 86 6393 1 . ARG 87 87 6393 1 . TRP 88 88 6393 1 . ASP 89 89 6393 1 . ALA 90 90 6393 1 . TYR 91 91 6393 1 . CYS 92 92 6393 1 . TYR 93 93 6393 1 . ASN 94 94 6393 1 . PRO 95 95 6393 1 . HIS 96 96 6393 1 . ALA 97 97 6393 1 . LYS 98 98 6393 1 stop_ save_ save_HA_octasaccharide _Entity.Sf_category entity _Entity.Sf_framecode HA_octasaccharide _Entity.Entry_ID 6393 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'HA octasaccharide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXXXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; HA octasaccharide is comprised of a repeated disaccharide of glucuronic acid (beta-1-3 link) N-acetyl-glucosamine (beta 1-4 link). If GlcA = glucuronic acid and GlcNAc = N-acetyl-glucosamine, the structure of the octasaccharide is: Non-reducing-terminus-GlcA-b1,3-GlcNAc-b1,4-GlcA-b1,3-GlcNAc-b1,4-GlcA-b 1,3-GlcNAc-b1,4-GlcA-b1,3-GlcNAc-reducing terminus. BNA: N-Acetyl-glucosamine; BGC: Glucuronic acid. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HA octasaccharide' common 6393 2 'HA octasaccharide' abbreviation 6393 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . BNA . 6393 2 2 . BGC . 6393 2 3 . BNA . 6393 2 4 . BGC . 6393 2 5 . BNA . 6393 2 6 . BGC . 6393 2 7 . BNA . 6393 2 8 . BGC . 6393 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . BNA 1 1 6393 2 . BGC 2 2 6393 2 . BNA 3 3 6393 2 . BGC 4 4 6393 2 . BNA 5 5 6393 2 . BGC 6 6 6393 2 . BNA 7 7 6393 2 . BGC 8 8 6393 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6393 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Link_TSG6 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'Extracellular, inflammation-associated.' . . 6393 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6393 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Link_TSG6 . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET . . . . . . 6393 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6393 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human TSG-6' . . . 1 $Link_TSG6 . . 1.0 . . mM . . . . 6393 1 2 'HA octasaccharide' . . . 2 $HA_octasaccharide . . 1.0 . . mM . . . . 6393 1 3 'Na ions' . . . . . . . 2 . . mM . . . . 6393 1 4 D2O . . . . . . . 100 . . % . . . . 6393 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6393 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human TSG-6' [U-15N] . . 1 $Link_TSG6 . . 2.0 . . mM . . . . 6393 2 2 'HA octasaccharide' . . . 2 $HA_octasaccharide . . 1.0 . . mM . . . . 6393 2 3 'Na ions' . . . . . . . 2 . . mM . . . . 6393 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6393 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human TSG-6' '[U-15N; U-13C]' . . 1 $Link_TSG6 . . 2.8 . . mM . . . . 6393 3 2 'HA octasaccharide' . . . 2 $HA_octasaccharide . . 1.0 . . mM . . . . 6393 3 3 'Na ions' . . . . . . . 2 . . mM . . . . 6393 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6393 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The sample was equilibrated for 20 minutes under these conditions before the spectra were collected. ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.2 pH 6393 1 temperature 298 0.5 K 6393 1 'ionic strength' 2 . mM 6393 1 pressure 1 . atm 6393 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6393 _Software.ID 1 _Software.Name FELIX _Software.Version 2.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectrum processing' 6393 1 stop_ save_ save_XEasy _Software.Sf_category software _Software.Sf_framecode XEasy _Software.Entry_ID 6393 _Software.ID 2 _Software.Name XEasy _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectrum analysis' 6393 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6393 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Homebuilt Spectrometer incorporating Oxford Instruments Magnet, 600MHz.' _NMR_spectrometer.Manufacturer n/a _NMR_spectrometer.Model n/a _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6393 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Homebuilt Spectrometer incorporating Oxford Instruments Magnet, 750MHz.' _NMR_spectrometer.Manufacturer n/a _NMR_spectrometer.Model n/a _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6393 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 n/a n/a . 750 'Homebuilt Spectrometer incorporating Oxford Instruments Magnet, 600MHz.' . . 6393 1 2 NMR_spectrometer_2 n/a n/a . 750 'Homebuilt Spectrometer incorporating Oxford Instruments Magnet, 750MHz.' . . 6393 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6393 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 15N-NOESY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6393 1 2 15N-HSQC-NOESY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6393 1 3 13C-NOESY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6393 1 4 2D-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6393 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6393 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 15N-NOESY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Full details given in the publication.' save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6393 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 15N-HSQC-NOESY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Full details given in the publication.' save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6393 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 13C-NOESY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Full details given in the publication.' save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6393 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 2D-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Full details given in the publication.' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6393 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6393 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6393 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6393 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6393 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6393 1 . . 2 $sample_2 . 6393 1 . . 3 $sample_3 . 6393 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 43.81 0.05 . 1 . . . . . . . . 6393 1 2 . 1 1 1 1 GLY HA2 H 1 3.86 0.02 . 1 . . . . . . . . 6393 1 3 . 1 1 1 1 GLY HA3 H 1 3.57 0.02 . 1 . . . . . . . . 6393 1 4 . 1 1 1 1 GLY C C 13 169.90 0.05 . 1 . . . . . . . . 6393 1 5 . 1 1 2 2 VAL N N 15 122.73 0.05 . 1 . . . . . . . . 6393 1 6 . 1 1 2 2 VAL H H 1 8.50 0.02 . 1 . . . . . . . . 6393 1 7 . 1 1 2 2 VAL CA C 13 60.67 0.05 . 1 . . . . . . . . 6393 1 8 . 1 1 2 2 VAL HA H 1 5.27 0.02 . 1 . . . . . . . . 6393 1 9 . 1 1 2 2 VAL CB C 13 33.51 0.05 . 1 . . . . . . . . 6393 1 10 . 1 1 2 2 VAL HB H 1 1.39 0.02 . 1 . . . . . . . . 6393 1 11 . 1 1 2 2 VAL CG1 C 13 23.79 0.05 . 1 . . . . . . . . 6393 1 12 . 1 1 2 2 VAL HG11 H 1 0.90 0.02 . 1 . . . . . . . . 6393 1 13 . 1 1 2 2 VAL HG12 H 1 0.90 0.02 . 1 . . . . . . . . 6393 1 14 . 1 1 2 2 VAL HG13 H 1 0.90 0.02 . 1 . . . . . . . . 6393 1 15 . 1 1 2 2 VAL CG2 C 13 23.06 0.05 . 1 . . . . . . . . 6393 1 16 . 1 1 2 2 VAL HG21 H 1 0.83 0.02 . 1 . . . . . . . . 6393 1 17 . 1 1 2 2 VAL HG22 H 1 0.83 0.02 . 1 . . . . . . . . 6393 1 18 . 1 1 2 2 VAL HG23 H 1 0.83 0.02 . 1 . . . . . . . . 6393 1 19 . 1 1 2 2 VAL C C 13 174.84 0.05 . 1 . . . . . . . . 6393 1 20 . 1 1 3 3 TYR N N 15 120.41 0.05 . 1 . . . . . . . . 6393 1 21 . 1 1 3 3 TYR H H 1 8.77 0.02 . 1 . . . . . . . . 6393 1 22 . 1 1 3 3 TYR CA C 13 56.23 0.05 . 1 . . . . . . . . 6393 1 23 . 1 1 3 3 TYR HA H 1 4.96 0.02 . 1 . . . . . . . . 6393 1 24 . 1 1 3 3 TYR CB C 13 40.44 0.05 . 1 . . . . . . . . 6393 1 25 . 1 1 3 3 TYR HB2 H 1 3.09 0.02 . 1 . . . . . . . . 6393 1 26 . 1 1 3 3 TYR HB3 H 1 2.97 0.02 . 1 . . . . . . . . 6393 1 27 . 1 1 3 3 TYR CD1 C 13 133.86 0.05 . 1 . . . . . . . . 6393 1 28 . 1 1 3 3 TYR HD1 H 1 6.78 0.02 . 1 . . . . . . . . 6393 1 29 . 1 1 3 3 TYR CD2 C 13 133.86 0.05 . 1 . . . . . . . . 6393 1 30 . 1 1 3 3 TYR HD2 H 1 6.78 0.02 . 1 . . . . . . . . 6393 1 31 . 1 1 3 3 TYR CE1 C 13 118.06 0.05 . 1 . . . . . . . . 6393 1 32 . 1 1 3 3 TYR HE1 H 1 6.61 0.02 . 1 . . . . . . . . 6393 1 33 . 1 1 3 3 TYR CE2 C 13 118.06 0.05 . 1 . . . . . . . . 6393 1 34 . 1 1 3 3 TYR HE2 H 1 6.61 0.02 . 1 . . . . . . . . 6393 1 35 . 1 1 3 3 TYR C C 13 172.80 0.05 . 1 . . . . . . . . 6393 1 36 . 1 1 4 4 HIS N N 15 121.19 0.05 . 1 . . . . . . . . 6393 1 37 . 1 1 4 4 HIS H H 1 9.34 0.02 . 1 . . . . . . . . 6393 1 38 . 1 1 4 4 HIS CA C 13 54.58 0.05 . 1 . . . . . . . . 6393 1 39 . 1 1 4 4 HIS HA H 1 4.94 0.02 . 1 . . . . . . . . 6393 1 40 . 1 1 4 4 HIS NE2 N 15 177.34 0.05 . 1 . . . . . . . . 6393 1 41 . 1 1 4 4 HIS CD2 C 13 117.88 0.05 . 1 . . . . . . . . 6393 1 42 . 1 1 4 4 HIS HD2 H 1 6.39 0.02 . 1 . . . . . . . . 6393 1 43 . 1 1 4 4 HIS CE1 C 13 137.28 0.05 . 1 . . . . . . . . 6393 1 44 . 1 1 4 4 HIS HE1 H 1 8.17 0.02 . 1 . . . . . . . . 6393 1 45 . 1 1 4 4 HIS CB C 13 32.34 0.05 . 1 . . . . . . . . 6393 1 46 . 1 1 4 4 HIS HB2 H 1 3.42 0.02 . 1 . . . . . . . . 6393 1 47 . 1 1 4 4 HIS HB3 H 1 3.32 0.02 . 1 . . . . . . . . 6393 1 48 . 1 1 4 4 HIS C C 13 173.39 0.05 . 1 . . . . . . . . 6393 1 49 . 1 1 5 5 ARG N N 15 128.63 0.05 . 1 . . . . . . . . 6393 1 50 . 1 1 5 5 ARG H H 1 8.78 0.02 . 1 . . . . . . . . 6393 1 51 . 1 1 5 5 ARG CA C 13 53.38 0.05 . 1 . . . . . . . . 6393 1 52 . 1 1 5 5 ARG HA H 1 4.64 0.02 . 1 . . . . . . . . 6393 1 53 . 1 1 5 5 ARG CB C 13 34.24 0.05 . 1 . . . . . . . . 6393 1 54 . 1 1 5 5 ARG HB2 H 1 1.50 0.02 . 1 . . . . . . . . 6393 1 55 . 1 1 5 5 ARG HB3 H 1 1.50 0.02 . 1 . . . . . . . . 6393 1 56 . 1 1 5 5 ARG CG C 13 28.14 0.05 . 1 . . . . . . . . 6393 1 57 . 1 1 5 5 ARG HG2 H 1 1.48 0.02 . 1 . . . . . . . . 6393 1 58 . 1 1 5 5 ARG HG3 H 1 1.48 0.02 . 1 . . . . . . . . 6393 1 59 . 1 1 5 5 ARG CD C 13 41.89 0.05 . 1 . . . . . . . . 6393 1 60 . 1 1 5 5 ARG HD2 H 1 3.52 0.02 . 1 . . . . . . . . 6393 1 61 . 1 1 5 5 ARG HD3 H 1 3.29 0.02 . 1 . . . . . . . . 6393 1 62 . 1 1 5 5 ARG NE N 15 87.05 0.05 . 1 . . . . . . . . 6393 1 63 . 1 1 5 5 ARG HE H 1 8.75 0.02 . 1 . . . . . . . . 6393 1 64 . 1 1 5 5 ARG C C 13 173.20 0.05 . 1 . . . . . . . . 6393 1 65 . 1 1 6 6 GLU N N 15 120.93 0.05 . 1 . . . . . . . . 6393 1 66 . 1 1 6 6 GLU H H 1 8.18 0.02 . 1 . . . . . . . . 6393 1 67 . 1 1 6 6 GLU CA C 13 53.47 0.05 . 1 . . . . . . . . 6393 1 68 . 1 1 6 6 GLU HA H 1 4.52 0.02 . 1 . . . . . . . . 6393 1 69 . 1 1 6 6 GLU CB C 13 33.51 0.05 . 1 . . . . . . . . 6393 1 70 . 1 1 6 6 GLU HB2 H 1 1.94 0.02 . 1 . . . . . . . . 6393 1 71 . 1 1 6 6 GLU HB3 H 1 1.79 0.02 . 1 . . . . . . . . 6393 1 72 . 1 1 6 6 GLU CG C 13 35.74 0.05 . 1 . . . . . . . . 6393 1 73 . 1 1 6 6 GLU HG2 H 1 2.28 0.02 . 1 . . . . . . . . 6393 1 74 . 1 1 6 6 GLU HG3 H 1 2.01 0.02 . 1 . . . . . . . . 6393 1 75 . 1 1 6 6 GLU C C 13 176.78 0.05 . 1 . . . . . . . . 6393 1 76 . 1 1 7 7 ALA N N 15 123.50 0.05 . 1 . . . . . . . . 6393 1 77 . 1 1 7 7 ALA H H 1 8.81 0.02 . 1 . . . . . . . . 6393 1 78 . 1 1 7 7 ALA CA C 13 52.36 0.05 . 1 . . . . . . . . 6393 1 79 . 1 1 7 7 ALA HA H 1 4.25 0.02 . 1 . . . . . . . . 6393 1 80 . 1 1 7 7 ALA CB C 13 20.37 0.05 . 1 . . . . . . . . 6393 1 81 . 1 1 7 7 ALA HB1 H 1 1.55 0.02 . 1 . . . . . . . . 6393 1 82 . 1 1 7 7 ALA HB2 H 1 1.55 0.02 . 1 . . . . . . . . 6393 1 83 . 1 1 7 7 ALA HB3 H 1 1.55 0.02 . 1 . . . . . . . . 6393 1 84 . 1 1 7 7 ALA C C 13 178.77 0.05 . 1 . . . . . . . . 6393 1 85 . 1 1 8 8 ARG N N 15 122.47 0.05 . 1 . . . . . . . . 6393 1 86 . 1 1 8 8 ARG H H 1 8.96 0.02 . 1 . . . . . . . . 6393 1 87 . 1 1 8 8 ARG CA C 13 58.83 0.05 . 1 . . . . . . . . 6393 1 88 . 1 1 8 8 ARG HA H 1 4.03 0.02 . 1 . . . . . . . . 6393 1 89 . 1 1 8 8 ARG CB C 13 29.65 0.05 . 1 . . . . . . . . 6393 1 90 . 1 1 8 8 ARG HB2 H 1 1.85 0.02 . 1 . . . . . . . . 6393 1 91 . 1 1 8 8 ARG HB3 H 1 1.85 0.02 . 1 . . . . . . . . 6393 1 92 . 1 1 8 8 ARG CG C 13 27.55 0.05 . 1 . . . . . . . . 6393 1 93 . 1 1 8 8 ARG HG2 H 1 1.72 0.02 . 1 . . . . . . . . 6393 1 94 . 1 1 8 8 ARG HG3 H 1 1.72 0.02 . 1 . . . . . . . . 6393 1 95 . 1 1 8 8 ARG CD C 13 43.41 0.05 . 1 . . . . . . . . 6393 1 96 . 1 1 8 8 ARG HD2 H 1 3.20 0.02 . 1 . . . . . . . . 6393 1 97 . 1 1 8 8 ARG HD3 H 1 3.20 0.02 . 1 . . . . . . . . 6393 1 98 . 1 1 8 8 ARG NE N 15 84.51 0.05 . 1 . . . . . . . . 6393 1 99 . 1 1 8 8 ARG HE H 1 7.18 0.02 . 1 . . . . . . . . 6393 1 100 . 1 1 8 8 ARG C C 13 177.74 0.05 . 1 . . . . . . . . 6393 1 101 . 1 1 9 9 SER N N 15 107.31 0.05 . 1 . . . . . . . . 6393 1 102 . 1 1 9 9 SER H H 1 7.47 0.02 . 1 . . . . . . . . 6393 1 103 . 1 1 9 9 SER CA C 13 58.21 0.05 . 1 . . . . . . . . 6393 1 104 . 1 1 9 9 SER HA H 1 4.30 0.02 . 1 . . . . . . . . 6393 1 105 . 1 1 9 9 SER CB C 13 63.26 0.05 . 1 . . . . . . . . 6393 1 106 . 1 1 9 9 SER HB2 H 1 3.94 0.02 . 1 . . . . . . . . 6393 1 107 . 1 1 9 9 SER HB3 H 1 3.77 0.02 . 1 . . . . . . . . 6393 1 108 . 1 1 9 9 SER C C 13 174.77 0.05 . 1 . . . . . . . . 6393 1 109 . 1 1 10 10 GLY N N 15 109.61 0.05 . 1 . . . . . . . . 6393 1 110 . 1 1 10 10 GLY H H 1 7.41 0.02 . 1 . . . . . . . . 6393 1 111 . 1 1 10 10 GLY CA C 13 44.15 0.05 . 1 . . . . . . . . 6393 1 112 . 1 1 10 10 GLY HA2 H 1 4.54 0.02 . 1 . . . . . . . . 6393 1 113 . 1 1 10 10 GLY HA3 H 1 3.67 0.02 . 1 . . . . . . . . 6393 1 114 . 1 1 10 10 GLY C C 13 171.79 0.05 . 1 . . . . . . . . 6393 1 115 . 1 1 11 11 LYS N N 15 121.44 0.05 . 1 . . . . . . . . 6393 1 116 . 1 1 11 11 LYS H H 1 8.00 0.02 . 1 . . . . . . . . 6393 1 117 . 1 1 11 11 LYS CA C 13 57.53 0.05 . 1 . . . . . . . . 6393 1 118 . 1 1 11 11 LYS HA H 1 4.04 0.02 . 1 . . . . . . . . 6393 1 119 . 1 1 11 11 LYS CB C 13 34.31 0.05 . 1 . . . . . . . . 6393 1 120 . 1 1 11 11 LYS HB2 H 1 1.60 0.02 . 1 . . . . . . . . 6393 1 121 . 1 1 11 11 LYS HB3 H 1 1.43 0.02 . 1 . . . . . . . . 6393 1 122 . 1 1 11 11 LYS CG C 13 24.77 0.05 . 1 . . . . . . . . 6393 1 123 . 1 1 11 11 LYS HG2 H 1 1.12 0.02 . 1 . . . . . . . . 6393 1 124 . 1 1 11 11 LYS HG3 H 1 0.21 0.02 . 1 . . . . . . . . 6393 1 125 . 1 1 11 11 LYS CD C 13 30.50 0.05 . 1 . . . . . . . . 6393 1 126 . 1 1 11 11 LYS HD2 H 1 1.36 0.02 . 1 . . . . . . . . 6393 1 127 . 1 1 11 11 LYS HD3 H 1 1.26 0.02 . 1 . . . . . . . . 6393 1 128 . 1 1 11 11 LYS CE C 13 41.99 0.05 . 1 . . . . . . . . 6393 1 129 . 1 1 11 11 LYS HE2 H 1 2.22 0.02 . 1 . . . . . . . . 6393 1 130 . 1 1 11 11 LYS HE3 H 1 2.22 0.02 . 1 . . . . . . . . 6393 1 131 . 1 1 11 11 LYS C C 13 176.27 0.05 . 1 . . . . . . . . 6393 1 132 . 1 1 12 12 TYR N N 15 123.23 0.05 . 1 . . . . . . . . 6393 1 133 . 1 1 12 12 TYR H H 1 9.95 0.02 . 1 . . . . . . . . 6393 1 134 . 1 1 12 12 TYR CA C 13 54.49 0.05 . 1 . . . . . . . . 6393 1 135 . 1 1 12 12 TYR HA H 1 4.03 0.02 . 1 . . . . . . . . 6393 1 136 . 1 1 12 12 TYR CB C 13 32.42 0.05 . 1 . . . . . . . . 6393 1 137 . 1 1 12 12 TYR HB2 H 1 3.33 0.02 . 1 . . . . . . . . 6393 1 138 . 1 1 12 12 TYR HB3 H 1 3.14 0.02 . 1 . . . . . . . . 6393 1 139 . 1 1 12 12 TYR HD1 H 1 7.26 0.02 . 1 . . . . . . . . 6393 1 140 . 1 1 12 12 TYR HD2 H 1 7.26 0.02 . 1 . . . . . . . . 6393 1 141 . 1 1 12 12 TYR CE1 C 13 119.04 0.05 . 1 . . . . . . . . 6393 1 142 . 1 1 12 12 TYR HE1 H 1 7.38 0.02 . 1 . . . . . . . . 6393 1 143 . 1 1 12 12 TYR CE2 C 13 119.04 0.05 . 1 . . . . . . . . 6393 1 144 . 1 1 12 12 TYR HE2 H 1 7.38 0.02 . 1 . . . . . . . . 6393 1 145 . 1 1 12 12 TYR HH H 1 10.24 0.02 . 1 . . . . . . . . 6393 1 146 . 1 1 12 12 TYR C C 13 174.18 0.05 . 1 . . . . . . . . 6393 1 147 . 1 1 13 13 LYS N N 15 114.76 0.05 . 1 . . . . . . . . 6393 1 148 . 1 1 13 13 LYS H H 1 8.48 0.02 . 1 . . . . . . . . 6393 1 149 . 1 1 13 13 LYS CA C 13 55.21 0.05 . 1 . . . . . . . . 6393 1 150 . 1 1 13 13 LYS HA H 1 4.61 0.02 . 1 . . . . . . . . 6393 1 151 . 1 1 13 13 LYS CB C 13 35.33 0.05 . 1 . . . . . . . . 6393 1 152 . 1 1 13 13 LYS HB2 H 1 1.91 0.02 . 1 . . . . . . . . 6393 1 153 . 1 1 13 13 LYS HB3 H 1 1.50 0.02 . 1 . . . . . . . . 6393 1 154 . 1 1 13 13 LYS CG C 13 24.34 0.05 . 1 . . . . . . . . 6393 1 155 . 1 1 13 13 LYS HG2 H 1 1.03 0.02 . 1 . . . . . . . . 6393 1 156 . 1 1 13 13 LYS HG3 H 1 1.03 0.02 . 1 . . . . . . . . 6393 1 157 . 1 1 13 13 LYS CD C 13 28.44 0.05 . 1 . . . . . . . . 6393 1 158 . 1 1 13 13 LYS HD2 H 1 1.54 0.02 . 1 . . . . . . . . 6393 1 159 . 1 1 13 13 LYS HD3 H 1 1.30 0.02 . 1 . . . . . . . . 6393 1 160 . 1 1 13 13 LYS CE C 13 42.62 0.05 . 1 . . . . . . . . 6393 1 161 . 1 1 13 13 LYS HE2 H 1 2.84 0.02 . 1 . . . . . . . . 6393 1 162 . 1 1 13 13 LYS HE3 H 1 2.84 0.02 . 1 . . . . . . . . 6393 1 163 . 1 1 13 13 LYS C C 13 177.30 0.05 . 1 . . . . . . . . 6393 1 164 . 1 1 14 14 LEU N N 15 123.25 0.05 . 1 . . . . . . . . 6393 1 165 . 1 1 14 14 LEU H H 1 9.53 0.02 . 1 . . . . . . . . 6393 1 166 . 1 1 14 14 LEU CA C 13 54.97 0.05 . 1 . . . . . . . . 6393 1 167 . 1 1 14 14 LEU HA H 1 5.14 0.02 . 1 . . . . . . . . 6393 1 168 . 1 1 14 14 LEU CB C 13 43.79 0.05 . 1 . . . . . . . . 6393 1 169 . 1 1 14 14 LEU HB2 H 1 2.65 0.02 . 1 . . . . . . . . 6393 1 170 . 1 1 14 14 LEU HB3 H 1 1.45 0.02 . 1 . . . . . . . . 6393 1 171 . 1 1 14 14 LEU CG C 13 25.90 0.05 . 1 . . . . . . . . 6393 1 172 . 1 1 14 14 LEU HG H 1 2.01 0.02 . 1 . . . . . . . . 6393 1 173 . 1 1 14 14 LEU CD1 C 13 24.78 0.05 . 1 . . . . . . . . 6393 1 174 . 1 1 14 14 LEU HD11 H 1 0.81 0.02 . 1 . . . . . . . . 6393 1 175 . 1 1 14 14 LEU HD12 H 1 0.81 0.02 . 1 . . . . . . . . 6393 1 176 . 1 1 14 14 LEU HD13 H 1 0.81 0.02 . 1 . . . . . . . . 6393 1 177 . 1 1 14 14 LEU CD2 C 13 27.27 0.05 . 1 . . . . . . . . 6393 1 178 . 1 1 14 14 LEU HD21 H 1 0.81 0.02 . 1 . . . . . . . . 6393 1 179 . 1 1 14 14 LEU HD22 H 1 0.81 0.02 . 1 . . . . . . . . 6393 1 180 . 1 1 14 14 LEU HD23 H 1 0.81 0.02 . 1 . . . . . . . . 6393 1 181 . 1 1 14 14 LEU C C 13 178.58 0.05 . 1 . . . . . . . . 6393 1 182 . 1 1 15 15 THR N N 15 116.05 0.05 . 1 . . . . . . . . 6393 1 183 . 1 1 15 15 THR H H 1 8.81 0.02 . 1 . . . . . . . . 6393 1 184 . 1 1 15 15 THR CA C 13 61.88 0.05 . 1 . . . . . . . . 6393 1 185 . 1 1 15 15 THR HA H 1 5.53 0.02 . 1 . . . . . . . . 6393 1 186 . 1 1 15 15 THR CB C 13 71.12 0.05 . 1 . . . . . . . . 6393 1 187 . 1 1 15 15 THR HB H 1 4.84 0.02 . 1 . . . . . . . . 6393 1 188 . 1 1 15 15 THR CG2 C 13 21.76 0.05 . 1 . . . . . . . . 6393 1 189 . 1 1 15 15 THR HG21 H 1 1.36 0.02 . 1 . . . . . . . . 6393 1 190 . 1 1 15 15 THR HG22 H 1 1.36 0.02 . 1 . . . . . . . . 6393 1 191 . 1 1 15 15 THR HG23 H 1 1.36 0.02 . 1 . . . . . . . . 6393 1 192 . 1 1 15 15 THR C C 13 174.63 0.05 . 1 . . . . . . . . 6393 1 193 . 1 1 16 16 TYR N N 15 120.42 0.05 . 1 . . . . . . . . 6393 1 194 . 1 1 16 16 TYR H H 1 7.39 0.02 . 1 . . . . . . . . 6393 1 195 . 1 1 16 16 TYR CA C 13 61.49 0.05 . 1 . . . . . . . . 6393 1 196 . 1 1 16 16 TYR HA H 1 2.42 0.02 . 1 . . . . . . . . 6393 1 197 . 1 1 16 16 TYR CB C 13 37.16 0.05 . 1 . . . . . . . . 6393 1 198 . 1 1 16 16 TYR HB2 H 1 2.25 0.02 . 1 . . . . . . . . 6393 1 199 . 1 1 16 16 TYR HB3 H 1 0.88 0.02 . 1 . . . . . . . . 6393 1 200 . 1 1 16 16 TYR CD1 C 13 132.65 0.05 . 1 . . . . . . . . 6393 1 201 . 1 1 16 16 TYR HD1 H 1 6.80 0.02 . 1 . . . . . . . . 6393 1 202 . 1 1 16 16 TYR CD2 C 13 132.65 0.05 . 1 . . . . . . . . 6393 1 203 . 1 1 16 16 TYR HD2 H 1 6.80 0.02 . 1 . . . . . . . . 6393 1 204 . 1 1 16 16 TYR CE1 C 13 118.11 0.05 . 1 . . . . . . . . 6393 1 205 . 1 1 16 16 TYR CE2 C 13 118.11 0.05 . 1 . . . . . . . . 6393 1 206 . 1 1 16 16 TYR C C 13 176.27 0.05 . 1 . . . . . . . . 6393 1 207 . 1 1 17 17 ALA N N 15 118.10 0.05 . 1 . . . . . . . . 6393 1 208 . 1 1 17 17 ALA H H 1 8.56 0.02 . 1 . . . . . . . . 6393 1 209 . 1 1 17 17 ALA CA C 13 54.83 0.05 . 1 . . . . . . . . 6393 1 210 . 1 1 17 17 ALA HA H 1 3.55 0.02 . 1 . . . . . . . . 6393 1 211 . 1 1 17 17 ALA CB C 13 18.43 0.05 . 1 . . . . . . . . 6393 1 212 . 1 1 17 17 ALA HB1 H 1 1.31 0.02 . 1 . . . . . . . . 6393 1 213 . 1 1 17 17 ALA HB2 H 1 1.31 0.02 . 1 . . . . . . . . 6393 1 214 . 1 1 17 17 ALA HB3 H 1 1.31 0.02 . 1 . . . . . . . . 6393 1 215 . 1 1 17 17 ALA C C 13 181.91 0.05 . 1 . . . . . . . . 6393 1 216 . 1 1 18 18 GLU N N 15 117.59 0.05 . 1 . . . . . . . . 6393 1 217 . 1 1 18 18 GLU H H 1 7.34 0.02 . 1 . . . . . . . . 6393 1 218 . 1 1 18 18 GLU CA C 13 58.69 0.05 . 1 . . . . . . . . 6393 1 219 . 1 1 18 18 GLU HA H 1 3.92 0.02 . 1 . . . . . . . . 6393 1 220 . 1 1 18 18 GLU CB C 13 31.18 0.05 . 1 . . . . . . . . 6393 1 221 . 1 1 18 18 GLU HB2 H 1 2.17 0.02 . 1 . . . . . . . . 6393 1 222 . 1 1 18 18 GLU HB3 H 1 2.01 0.02 . 1 . . . . . . . . 6393 1 223 . 1 1 18 18 GLU CG C 13 37.71 0.05 . 1 . . . . . . . . 6393 1 224 . 1 1 18 18 GLU HG2 H 1 2.29 0.02 . 1 . . . . . . . . 6393 1 225 . 1 1 18 18 GLU HG3 H 1 2.20 0.02 . 1 . . . . . . . . 6393 1 226 . 1 1 18 18 GLU C C 13 178.91 0.05 . 1 . . . . . . . . 6393 1 227 . 1 1 19 19 ALA N N 15 124.52 0.05 . 1 . . . . . . . . 6393 1 228 . 1 1 19 19 ALA H H 1 8.75 0.02 . 1 . . . . . . . . 6393 1 229 . 1 1 19 19 ALA CA C 13 55.07 0.05 . 1 . . . . . . . . 6393 1 230 . 1 1 19 19 ALA HA H 1 3.90 0.02 . 1 . . . . . . . . 6393 1 231 . 1 1 19 19 ALA CB C 13 20.16 0.05 . 1 . . . . . . . . 6393 1 232 . 1 1 19 19 ALA HB1 H 1 1.56 0.02 . 1 . . . . . . . . 6393 1 233 . 1 1 19 19 ALA HB2 H 1 1.56 0.02 . 1 . . . . . . . . 6393 1 234 . 1 1 19 19 ALA HB3 H 1 1.56 0.02 . 1 . . . . . . . . 6393 1 235 . 1 1 19 19 ALA C C 13 177.60 0.05 . 1 . . . . . . . . 6393 1 236 . 1 1 20 20 LYS N N 15 117.84 0.05 . 1 . . . . . . . . 6393 1 237 . 1 1 20 20 LYS H H 1 8.22 0.02 . 1 . . . . . . . . 6393 1 238 . 1 1 20 20 LYS CA C 13 60.14 0.05 . 1 . . . . . . . . 6393 1 239 . 1 1 20 20 LYS HA H 1 3.47 0.02 . 1 . . . . . . . . 6393 1 240 . 1 1 20 20 LYS CB C 13 33.51 0.05 . 1 . . . . . . . . 6393 1 241 . 1 1 20 20 LYS HB2 H 1 1.51 0.02 . 1 . . . . . . . . 6393 1 242 . 1 1 20 20 LYS HB3 H 1 1.13 0.02 . 1 . . . . . . . . 6393 1 243 . 1 1 20 20 LYS CG C 13 24.61 0.05 . 1 . . . . . . . . 6393 1 244 . 1 1 20 20 LYS HG2 H 1 1.33 0.02 . 1 . . . . . . . . 6393 1 245 . 1 1 20 20 LYS HG3 H 1 1.20 0.02 . 1 . . . . . . . . 6393 1 246 . 1 1 20 20 LYS CD C 13 30.24 0.05 . 1 . . . . . . . . 6393 1 247 . 1 1 20 20 LYS HD2 H 1 1.48 0.02 . 1 . . . . . . . . 6393 1 248 . 1 1 20 20 LYS HD3 H 1 1.48 0.02 . 1 . . . . . . . . 6393 1 249 . 1 1 20 20 LYS CE C 13 42.13 0.05 . 1 . . . . . . . . 6393 1 250 . 1 1 20 20 LYS HE2 H 1 3.01 0.02 . 1 . . . . . . . . 6393 1 251 . 1 1 20 20 LYS HE3 H 1 2.93 0.02 . 1 . . . . . . . . 6393 1 252 . 1 1 20 20 LYS C C 13 178.30 0.05 . 1 . . . . . . . . 6393 1 253 . 1 1 21 21 ALA N N 15 117.57 0.05 . 1 . . . . . . . . 6393 1 254 . 1 1 21 21 ALA H H 1 7.41 0.02 . 1 . . . . . . . . 6393 1 255 . 1 1 21 21 ALA CA C 13 55.07 0.05 . 1 . . . . . . . . 6393 1 256 . 1 1 21 21 ALA HA H 1 4.08 0.02 . 1 . . . . . . . . 6393 1 257 . 1 1 21 21 ALA CB C 13 18.43 0.05 . 1 . . . . . . . . 6393 1 258 . 1 1 21 21 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 6393 1 259 . 1 1 21 21 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 6393 1 260 . 1 1 21 21 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 6393 1 261 . 1 1 21 21 ALA C C 13 180.90 0.05 . 1 . . . . . . . . 6393 1 262 . 1 1 22 22 VAL N N 15 120.40 0.05 . 1 . . . . . . . . 6393 1 263 . 1 1 22 22 VAL H H 1 8.25 0.02 . 1 . . . . . . . . 6393 1 264 . 1 1 22 22 VAL CA C 13 66.42 0.05 . 1 . . . . . . . . 6393 1 265 . 1 1 22 22 VAL HA H 1 3.91 0.02 . 1 . . . . . . . . 6393 1 266 . 1 1 22 22 VAL CB C 13 31.32 0.05 . 1 . . . . . . . . 6393 1 267 . 1 1 22 22 VAL HB H 1 2.16 0.02 . 1 . . . . . . . . 6393 1 268 . 1 1 22 22 VAL CG1 C 13 23.68 0.05 . 1 . . . . . . . . 6393 1 269 . 1 1 22 22 VAL HG11 H 1 1.03 0.02 . 1 . . . . . . . . 6393 1 270 . 1 1 22 22 VAL HG12 H 1 1.03 0.02 . 1 . . . . . . . . 6393 1 271 . 1 1 22 22 VAL HG13 H 1 1.03 0.02 . 1 . . . . . . . . 6393 1 272 . 1 1 22 22 VAL CG2 C 13 21.27 0.05 . 1 . . . . . . . . 6393 1 273 . 1 1 22 22 VAL HG21 H 1 0.89 0.02 . 1 . . . . . . . . 6393 1 274 . 1 1 22 22 VAL HG22 H 1 0.89 0.02 . 1 . . . . . . . . 6393 1 275 . 1 1 22 22 VAL HG23 H 1 0.89 0.02 . 1 . . . . . . . . 6393 1 276 . 1 1 22 22 VAL C C 13 178.23 0.05 . 1 . . . . . . . . 6393 1 277 . 1 1 23 23 CYS N N 15 116.31 0.05 . 1 . . . . . . . . 6393 1 278 . 1 1 23 23 CYS H H 1 7.82 0.02 . 1 . . . . . . . . 6393 1 279 . 1 1 23 23 CYS CA C 13 55.40 0.05 . 1 . . . . . . . . 6393 1 280 . 1 1 23 23 CYS HA H 1 4.38 0.02 . 1 . . . . . . . . 6393 1 281 . 1 1 23 23 CYS CB C 13 33.73 0.05 . 1 . . . . . . . . 6393 1 282 . 1 1 23 23 CYS HB2 H 1 2.61 0.02 . 1 . . . . . . . . 6393 1 283 . 1 1 23 23 CYS HB3 H 1 2.42 0.02 . 1 . . . . . . . . 6393 1 284 . 1 1 23 23 CYS C C 13 179.05 0.05 . 1 . . . . . . . . 6393 1 285 . 1 1 24 24 GLU N N 15 120.17 0.05 . 1 . . . . . . . . 6393 1 286 . 1 1 24 24 GLU H H 1 8.19 0.02 . 1 . . . . . . . . 6393 1 287 . 1 1 24 24 GLU CA C 13 58.54 0.05 . 1 . . . . . . . . 6393 1 288 . 1 1 24 24 GLU HA H 1 4.31 0.02 . 1 . . . . . . . . 6393 1 289 . 1 1 24 24 GLU CB C 13 29.06 0.05 . 1 . . . . . . . . 6393 1 290 . 1 1 24 24 GLU HB2 H 1 2.04 0.02 . 1 . . . . . . . . 6393 1 291 . 1 1 24 24 GLU HB3 H 1 1.98 0.02 . 1 . . . . . . . . 6393 1 292 . 1 1 24 24 GLU CG C 13 37.20 0.05 . 1 . . . . . . . . 6393 1 293 . 1 1 24 24 GLU HG2 H 1 2.63 0.02 . 1 . . . . . . . . 6393 1 294 . 1 1 24 24 GLU HG3 H 1 2.45 0.02 . 1 . . . . . . . . 6393 1 295 . 1 1 24 24 GLU C C 13 180.95 0.05 . 1 . . . . . . . . 6393 1 296 . 1 1 25 25 PHE N N 15 125.04 0.05 . 1 . . . . . . . . 6393 1 297 . 1 1 25 25 PHE H H 1 9.00 0.02 . 1 . . . . . . . . 6393 1 298 . 1 1 25 25 PHE CA C 13 61.01 0.05 . 1 . . . . . . . . 6393 1 299 . 1 1 25 25 PHE HA H 1 4.31 0.02 . 1 . . . . . . . . 6393 1 300 . 1 1 25 25 PHE CB C 13 39.27 0.05 . 1 . . . . . . . . 6393 1 301 . 1 1 25 25 PHE HB2 H 1 3.45 0.02 . 1 . . . . . . . . 6393 1 302 . 1 1 25 25 PHE HB3 H 1 3.22 0.02 . 1 . . . . . . . . 6393 1 303 . 1 1 25 25 PHE HD1 H 1 7.29 0.02 . 1 . . . . . . . . 6393 1 304 . 1 1 25 25 PHE HD2 H 1 7.29 0.02 . 1 . . . . . . . . 6393 1 305 . 1 1 25 25 PHE HE1 H 1 7.36 0.02 . 1 . . . . . . . . 6393 1 306 . 1 1 25 25 PHE HE2 H 1 7.36 0.02 . 1 . . . . . . . . 6393 1 307 . 1 1 25 25 PHE C C 13 177.88 0.05 . 1 . . . . . . . . 6393 1 308 . 1 1 26 26 GLU N N 15 114.50 0.05 . 1 . . . . . . . . 6393 1 309 . 1 1 26 26 GLU H H 1 7.38 0.02 . 1 . . . . . . . . 6393 1 310 . 1 1 26 26 GLU CA C 13 56.42 0.05 . 1 . . . . . . . . 6393 1 311 . 1 1 26 26 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 6393 1 312 . 1 1 26 26 GLU CB C 13 29.57 0.05 . 1 . . . . . . . . 6393 1 313 . 1 1 26 26 GLU HB2 H 1 2.36 0.02 . 1 . . . . . . . . 6393 1 314 . 1 1 26 26 GLU HB3 H 1 1.89 0.02 . 1 . . . . . . . . 6393 1 315 . 1 1 26 26 GLU CG C 13 37.64 0.05 . 1 . . . . . . . . 6393 1 316 . 1 1 26 26 GLU HG2 H 1 2.85 0.02 . 1 . . . . . . . . 6393 1 317 . 1 1 26 26 GLU HG3 H 1 2.30 0.02 . 1 . . . . . . . . 6393 1 318 . 1 1 26 26 GLU C C 13 176.00 0.05 . 1 . . . . . . . . 6393 1 319 . 1 1 27 27 GLY N N 15 106.53 0.05 . 1 . . . . . . . . 6393 1 320 . 1 1 27 27 GLY H H 1 7.73 0.02 . 1 . . . . . . . . 6393 1 321 . 1 1 27 27 GLY CA C 13 45.60 0.05 . 1 . . . . . . . . 6393 1 322 . 1 1 27 27 GLY HA2 H 1 4.26 0.02 . 1 . . . . . . . . 6393 1 323 . 1 1 27 27 GLY HA3 H 1 3.74 0.02 . 1 . . . . . . . . 6393 1 324 . 1 1 27 27 GLY C C 13 174.39 0.05 . 1 . . . . . . . . 6393 1 325 . 1 1 28 28 GLY N N 15 109.61 0.05 . 1 . . . . . . . . 6393 1 326 . 1 1 28 28 GLY H H 1 7.77 0.02 . 1 . . . . . . . . 6393 1 327 . 1 1 28 28 GLY CA C 13 43.96 0.05 . 1 . . . . . . . . 6393 1 328 . 1 1 28 28 GLY HA2 H 1 4.52 0.02 . 1 . . . . . . . . 6393 1 329 . 1 1 28 28 GLY HA3 H 1 3.97 0.02 . 1 . . . . . . . . 6393 1 330 . 1 1 28 28 GLY C C 13 172.24 0.05 . 1 . . . . . . . . 6393 1 331 . 1 1 29 29 HIS N N 15 116.30 0.05 . 1 . . . . . . . . 6393 1 332 . 1 1 29 29 HIS H H 1 8.42 0.02 . 1 . . . . . . . . 6393 1 333 . 1 1 29 29 HIS CA C 13 54.49 0.05 . 1 . . . . . . . . 6393 1 334 . 1 1 29 29 HIS HA H 1 4.90 0.02 . 1 . . . . . . . . 6393 1 335 . 1 1 29 29 HIS NE2 N 15 181.68 0.05 . 1 . . . . . . . . 6393 1 336 . 1 1 29 29 HIS CD2 C 13 120.20 0.05 . 1 . . . . . . . . 6393 1 337 . 1 1 29 29 HIS HD2 H 1 7.28 0.02 . 1 . . . . . . . . 6393 1 338 . 1 1 29 29 HIS ND1 N 15 187.69 0.05 . 1 . . . . . . . . 6393 1 339 . 1 1 29 29 HIS CE1 C 13 137.25 0.05 . 1 . . . . . . . . 6393 1 340 . 1 1 29 29 HIS HE1 H 1 8.36 0.02 . 1 . . . . . . . . 6393 1 341 . 1 1 29 29 HIS CB C 13 33.95 0.05 . 1 . . . . . . . . 6393 1 342 . 1 1 29 29 HIS HB2 H 1 3.61 0.02 . 1 . . . . . . . . 6393 1 343 . 1 1 29 29 HIS HB3 H 1 3.01 0.02 . 1 . . . . . . . . 6393 1 344 . 1 1 29 29 HIS C C 13 174.63 0.05 . 1 . . . . . . . . 6393 1 345 . 1 1 30 30 LEU N N 15 123.76 0.05 . 1 . . . . . . . . 6393 1 346 . 1 1 30 30 LEU H H 1 9.33 0.02 . 1 . . . . . . . . 6393 1 347 . 1 1 30 30 LEU CA C 13 56.90 0.05 . 1 . . . . . . . . 6393 1 348 . 1 1 30 30 LEU HA H 1 4.95 0.02 . 1 . . . . . . . . 6393 1 349 . 1 1 30 30 LEU CB C 13 42.77 0.05 . 1 . . . . . . . . 6393 1 350 . 1 1 30 30 LEU HB2 H 1 1.77 0.02 . 1 . . . . . . . . 6393 1 351 . 1 1 30 30 LEU HB3 H 1 1.44 0.02 . 1 . . . . . . . . 6393 1 352 . 1 1 30 30 LEU CG C 13 28.36 0.05 . 1 . . . . . . . . 6393 1 353 . 1 1 30 30 LEU HG H 1 1.55 0.02 . 1 . . . . . . . . 6393 1 354 . 1 1 30 30 LEU CD1 C 13 27.48 0.05 . 1 . . . . . . . . 6393 1 355 . 1 1 30 30 LEU HD11 H 1 0.83 0.02 . 1 . . . . . . . . 6393 1 356 . 1 1 30 30 LEU HD12 H 1 0.83 0.02 . 1 . . . . . . . . 6393 1 357 . 1 1 30 30 LEU HD13 H 1 0.83 0.02 . 1 . . . . . . . . 6393 1 358 . 1 1 30 30 LEU CD2 C 13 24.26 0.05 . 1 . . . . . . . . 6393 1 359 . 1 1 30 30 LEU HD21 H 1 0.90 0.02 . 1 . . . . . . . . 6393 1 360 . 1 1 30 30 LEU HD22 H 1 0.90 0.02 . 1 . . . . . . . . 6393 1 361 . 1 1 30 30 LEU HD23 H 1 0.90 0.02 . 1 . . . . . . . . 6393 1 362 . 1 1 30 30 LEU C C 13 178.51 0.05 . 1 . . . . . . . . 6393 1 363 . 1 1 31 31 ALA N N 15 126.58 0.05 . 1 . . . . . . . . 6393 1 364 . 1 1 31 31 ALA H H 1 9.32 0.02 . 1 . . . . . . . . 6393 1 365 . 1 1 31 31 ALA CA C 13 52.12 0.05 . 1 . . . . . . . . 6393 1 366 . 1 1 31 31 ALA HA H 1 4.44 0.02 . 1 . . . . . . . . 6393 1 367 . 1 1 31 31 ALA CB C 13 19.86 0.05 . 1 . . . . . . . . 6393 1 368 . 1 1 31 31 ALA HB1 H 1 1.29 0.02 . 1 . . . . . . . . 6393 1 369 . 1 1 31 31 ALA HB2 H 1 1.29 0.02 . 1 . . . . . . . . 6393 1 370 . 1 1 31 31 ALA HB3 H 1 1.29 0.02 . 1 . . . . . . . . 6393 1 371 . 1 1 31 31 ALA C C 13 177.20 0.05 . 1 . . . . . . . . 6393 1 372 . 1 1 32 32 THR N N 15 111.04 0.05 . 1 . . . . . . . . 6393 1 373 . 1 1 32 32 THR H H 1 8.54 0.02 . 1 . . . . . . . . 6393 1 374 . 1 1 32 32 THR CA C 13 59.95 0.05 . 1 . . . . . . . . 6393 1 375 . 1 1 32 32 THR HA H 1 4.58 0.02 . 1 . . . . . . . . 6393 1 376 . 1 1 32 32 THR CB C 13 71.11 0.05 . 1 . . . . . . . . 6393 1 377 . 1 1 32 32 THR HB H 1 4.76 0.02 . 1 . . . . . . . . 6393 1 378 . 1 1 32 32 THR HG1 H 1 5.48 0.02 . 1 . . . . . . . . 6393 1 379 . 1 1 32 32 THR CG2 C 13 21.66 0.05 . 1 . . . . . . . . 6393 1 380 . 1 1 32 32 THR HG21 H 1 1.16 0.02 . 1 . . . . . . . . 6393 1 381 . 1 1 32 32 THR HG22 H 1 1.16 0.02 . 1 . . . . . . . . 6393 1 382 . 1 1 32 32 THR HG23 H 1 1.16 0.02 . 1 . . . . . . . . 6393 1 383 . 1 1 32 32 THR C C 13 175.24 0.05 . 1 . . . . . . . . 6393 1 384 . 1 1 33 33 TYR N N 15 122.21 0.05 . 1 . . . . . . . . 6393 1 385 . 1 1 33 33 TYR H H 1 8.67 0.02 . 1 . . . . . . . . 6393 1 386 . 1 1 33 33 TYR CA C 13 62.51 0.05 . 1 . . . . . . . . 6393 1 387 . 1 1 33 33 TYR HA H 1 3.79 0.02 . 1 . . . . . . . . 6393 1 388 . 1 1 33 33 TYR CB C 13 38.80 0.05 . 1 . . . . . . . . 6393 1 389 . 1 1 33 33 TYR HB2 H 1 3.08 0.02 . 1 . . . . . . . . 6393 1 390 . 1 1 33 33 TYR HB3 H 1 2.77 0.02 . 1 . . . . . . . . 6393 1 391 . 1 1 33 33 TYR CD1 C 13 132.52 0.05 . 1 . . . . . . . . 6393 1 392 . 1 1 33 33 TYR HD1 H 1 6.70 0.02 . 1 . . . . . . . . 6393 1 393 . 1 1 33 33 TYR CD2 C 13 132.52 0.05 . 1 . . . . . . . . 6393 1 394 . 1 1 33 33 TYR HD2 H 1 6.70 0.02 . 1 . . . . . . . . 6393 1 395 . 1 1 33 33 TYR CE1 C 13 118.06 0.05 . 1 . . . . . . . . 6393 1 396 . 1 1 33 33 TYR HE1 H 1 6.59 0.02 . 1 . . . . . . . . 6393 1 397 . 1 1 33 33 TYR CE2 C 13 118.06 0.05 . 1 . . . . . . . . 6393 1 398 . 1 1 33 33 TYR HE2 H 1 6.59 0.02 . 1 . . . . . . . . 6393 1 399 . 1 1 33 33 TYR C C 13 176.59 0.05 . 1 . . . . . . . . 6393 1 400 . 1 1 34 34 LYS N N 15 116.30 0.05 . 1 . . . . . . . . 6393 1 401 . 1 1 34 34 LYS H H 1 8.31 0.02 . 1 . . . . . . . . 6393 1 402 . 1 1 34 34 LYS CA C 13 59.99 0.05 . 1 . . . . . . . . 6393 1 403 . 1 1 34 34 LYS HA H 1 3.96 0.02 . 1 . . . . . . . . 6393 1 404 . 1 1 34 34 LYS CB C 13 33.00 0.05 . 1 . . . . . . . . 6393 1 405 . 1 1 34 34 LYS HB2 H 1 1.78 0.02 . 1 . . . . . . . . 6393 1 406 . 1 1 34 34 LYS HB3 H 1 1.72 0.02 . 1 . . . . . . . . 6393 1 407 . 1 1 34 34 LYS CG C 13 25.77 0.05 . 1 . . . . . . . . 6393 1 408 . 1 1 34 34 LYS HG2 H 1 1.60 0.02 . 1 . . . . . . . . 6393 1 409 . 1 1 34 34 LYS HG3 H 1 1.43 0.02 . 1 . . . . . . . . 6393 1 410 . 1 1 34 34 LYS CD C 13 29.17 0.05 . 1 . . . . . . . . 6393 1 411 . 1 1 34 34 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . 6393 1 412 . 1 1 34 34 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . 6393 1 413 . 1 1 34 34 LYS CE C 13 42.25 0.05 . 1 . . . . . . . . 6393 1 414 . 1 1 34 34 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 6393 1 415 . 1 1 34 34 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 6393 1 416 . 1 1 34 34 LYS C C 13 180.50 0.05 . 1 . . . . . . . . 6393 1 417 . 1 1 35 35 GLN N N 15 119.13 0.05 . 1 . . . . . . . . 6393 1 418 . 1 1 35 35 GLN H H 1 7.76 0.02 . 1 . . . . . . . . 6393 1 419 . 1 1 35 35 GLN CA C 13 58.56 0.05 . 1 . . . . . . . . 6393 1 420 . 1 1 35 35 GLN HA H 1 3.86 0.02 . 1 . . . . . . . . 6393 1 421 . 1 1 35 35 GLN CB C 13 27.02 0.05 . 1 . . . . . . . . 6393 1 422 . 1 1 35 35 GLN HB2 H 1 2.23 0.02 . 1 . . . . . . . . 6393 1 423 . 1 1 35 35 GLN HB3 H 1 1.47 0.02 . 1 . . . . . . . . 6393 1 424 . 1 1 35 35 GLN CG C 13 33.84 0.05 . 1 . . . . . . . . 6393 1 425 . 1 1 35 35 GLN HG2 H 1 2.03 0.02 . 1 . . . . . . . . 6393 1 426 . 1 1 35 35 GLN HG3 H 1 1.92 0.02 . 1 . . . . . . . . 6393 1 427 . 1 1 35 35 GLN CD C 13 178.54 0.05 . 1 . . . . . . . . 6393 1 428 . 1 1 35 35 GLN NE2 N 15 106.81 0.05 . 1 . . . . . . . . 6393 1 429 . 1 1 35 35 GLN HE21 H 1 6.69 0.02 . 1 . . . . . . . . 6393 1 430 . 1 1 35 35 GLN HE22 H 1 5.26 0.02 . 1 . . . . . . . . 6393 1 431 . 1 1 35 35 GLN C C 13 179.29 0.05 . 1 . . . . . . . . 6393 1 432 . 1 1 36 36 LEU N N 15 122.78 0.05 . 1 . . . . . . . . 6393 1 433 . 1 1 36 36 LEU H H 1 8.49 0.02 . 1 . . . . . . . . 6393 1 434 . 1 1 36 36 LEU CA C 13 58.25 0.05 . 1 . . . . . . . . 6393 1 435 . 1 1 36 36 LEU HA H 1 3.93 0.02 . 1 . . . . . . . . 6393 1 436 . 1 1 36 36 LEU CB C 13 42.19 0.05 . 1 . . . . . . . . 6393 1 437 . 1 1 36 36 LEU HB2 H 1 1.70 0.02 . 1 . . . . . . . . 6393 1 438 . 1 1 36 36 LEU HB3 H 1 1.19 0.02 . 1 . . . . . . . . 6393 1 439 . 1 1 36 36 LEU CG C 13 27.52 0.05 . 1 . . . . . . . . 6393 1 440 . 1 1 36 36 LEU HG H 1 1.23 0.02 . 1 . . . . . . . . 6393 1 441 . 1 1 36 36 LEU CD1 C 13 26.03 0.05 . 1 . . . . . . . . 6393 1 442 . 1 1 36 36 LEU HD11 H 1 0.28 0.02 . 1 . . . . . . . . 6393 1 443 . 1 1 36 36 LEU HD12 H 1 0.28 0.02 . 1 . . . . . . . . 6393 1 444 . 1 1 36 36 LEU HD13 H 1 0.28 0.02 . 1 . . . . . . . . 6393 1 445 . 1 1 36 36 LEU CD2 C 13 25.29 0.05 . 1 . . . . . . . . 6393 1 446 . 1 1 36 36 LEU HD21 H 1 0.64 0.02 . 1 . . . . . . . . 6393 1 447 . 1 1 36 36 LEU HD22 H 1 0.64 0.02 . 1 . . . . . . . . 6393 1 448 . 1 1 36 36 LEU HD23 H 1 0.64 0.02 . 1 . . . . . . . . 6393 1 449 . 1 1 36 36 LEU C C 13 178.14 0.05 . 1 . . . . . . . . 6393 1 450 . 1 1 37 37 GLU N N 15 120.41 0.05 . 1 . . . . . . . . 6393 1 451 . 1 1 37 37 GLU H H 1 8.52 0.02 . 1 . . . . . . . . 6393 1 452 . 1 1 37 37 GLU CA C 13 58.11 0.05 . 1 . . . . . . . . 6393 1 453 . 1 1 37 37 GLU HA H 1 4.29 0.02 . 1 . . . . . . . . 6393 1 454 . 1 1 37 37 GLU CB C 13 28.48 0.05 . 1 . . . . . . . . 6393 1 455 . 1 1 37 37 GLU HB2 H 1 1.84 0.02 . 1 . . . . . . . . 6393 1 456 . 1 1 37 37 GLU HB3 H 1 1.70 0.02 . 1 . . . . . . . . 6393 1 457 . 1 1 37 37 GLU CG C 13 35.08 0.05 . 1 . . . . . . . . 6393 1 458 . 1 1 37 37 GLU HG2 H 1 2.32 0.02 . 1 . . . . . . . . 6393 1 459 . 1 1 37 37 GLU HG3 H 1 2.03 0.02 . 1 . . . . . . . . 6393 1 460 . 1 1 37 37 GLU C C 13 178.28 0.05 . 1 . . . . . . . . 6393 1 461 . 1 1 38 38 ALA N N 15 121.19 0.05 . 1 . . . . . . . . 6393 1 462 . 1 1 38 38 ALA H H 1 7.83 0.02 . 1 . . . . . . . . 6393 1 463 . 1 1 38 38 ALA CA C 13 55.12 0.05 . 1 . . . . . . . . 6393 1 464 . 1 1 38 38 ALA HA H 1 4.04 0.02 . 1 . . . . . . . . 6393 1 465 . 1 1 38 38 ALA CB C 13 18.13 0.05 . 1 . . . . . . . . 6393 1 466 . 1 1 38 38 ALA HB1 H 1 1.46 0.02 . 1 . . . . . . . . 6393 1 467 . 1 1 38 38 ALA HB2 H 1 1.46 0.02 . 1 . . . . . . . . 6393 1 468 . 1 1 38 38 ALA HB3 H 1 1.46 0.02 . 1 . . . . . . . . 6393 1 469 . 1 1 38 38 ALA C C 13 180.88 0.05 . 1 . . . . . . . . 6393 1 470 . 1 1 39 39 ALA N N 15 120.16 0.05 . 1 . . . . . . . . 6393 1 471 . 1 1 39 39 ALA H H 1 7.54 0.02 . 1 . . . . . . . . 6393 1 472 . 1 1 39 39 ALA CA C 13 54.29 0.05 . 1 . . . . . . . . 6393 1 473 . 1 1 39 39 ALA HA H 1 4.20 0.02 . 1 . . . . . . . . 6393 1 474 . 1 1 39 39 ALA CB C 13 18.03 0.05 . 1 . . . . . . . . 6393 1 475 . 1 1 39 39 ALA HB1 H 1 1.37 0.02 . 1 . . . . . . . . 6393 1 476 . 1 1 39 39 ALA HB2 H 1 1.37 0.02 . 1 . . . . . . . . 6393 1 477 . 1 1 39 39 ALA HB3 H 1 1.37 0.02 . 1 . . . . . . . . 6393 1 478 . 1 1 39 39 ALA C C 13 180.41 0.05 . 1 . . . . . . . . 6393 1 479 . 1 1 40 40 ARG N N 15 124.53 0.05 . 1 . . . . . . . . 6393 1 480 . 1 1 40 40 ARG H H 1 8.81 0.02 . 1 . . . . . . . . 6393 1 481 . 1 1 40 40 ARG CA C 13 58.74 0.05 . 1 . . . . . . . . 6393 1 482 . 1 1 40 40 ARG HA H 1 4.68 0.02 . 1 . . . . . . . . 6393 1 483 . 1 1 40 40 ARG CB C 13 30.89 0.05 . 1 . . . . . . . . 6393 1 484 . 1 1 40 40 ARG HB2 H 1 2.10 0.02 . 1 . . . . . . . . 6393 1 485 . 1 1 40 40 ARG HB3 H 1 1.71 0.02 . 1 . . . . . . . . 6393 1 486 . 1 1 40 40 ARG CG C 13 27.04 0.05 . 1 . . . . . . . . 6393 1 487 . 1 1 40 40 ARG HG2 H 1 1.64 0.02 . 1 . . . . . . . . 6393 1 488 . 1 1 40 40 ARG HG3 H 1 1.45 0.02 . 1 . . . . . . . . 6393 1 489 . 1 1 40 40 ARG CD C 13 42.28 0.05 . 1 . . . . . . . . 6393 1 490 . 1 1 40 40 ARG HD2 H 1 3.48 0.02 . 1 . . . . . . . . 6393 1 491 . 1 1 40 40 ARG HD3 H 1 2.39 0.02 . 1 . . . . . . . . 6393 1 492 . 1 1 40 40 ARG NE N 15 83.31 0.05 . 1 . . . . . . . . 6393 1 493 . 1 1 40 40 ARG HE H 1 9.47 0.02 . 1 . . . . . . . . 6393 1 494 . 1 1 40 40 ARG C C 13 180.97 0.05 . 1 . . . . . . . . 6393 1 495 . 1 1 41 41 LYS N N 15 117.60 0.05 . 1 . . . . . . . . 6393 1 496 . 1 1 41 41 LYS H H 1 8.26 0.02 . 1 . . . . . . . . 6393 1 497 . 1 1 41 41 LYS CA C 13 59.56 0.05 . 1 . . . . . . . . 6393 1 498 . 1 1 41 41 LYS HA H 1 3.96 0.02 . 1 . . . . . . . . 6393 1 499 . 1 1 41 41 LYS CB C 13 33.00 0.05 . 1 . . . . . . . . 6393 1 500 . 1 1 41 41 LYS HB2 H 1 1.99 0.02 . 1 . . . . . . . . 6393 1 501 . 1 1 41 41 LYS HB3 H 1 1.91 0.02 . 1 . . . . . . . . 6393 1 502 . 1 1 41 41 LYS CG C 13 26.24 0.05 . 1 . . . . . . . . 6393 1 503 . 1 1 41 41 LYS HG2 H 1 1.77 0.02 . 1 . . . . . . . . 6393 1 504 . 1 1 41 41 LYS HG3 H 1 1.43 0.02 . 1 . . . . . . . . 6393 1 505 . 1 1 41 41 LYS CD C 13 29.45 0.05 . 1 . . . . . . . . 6393 1 506 . 1 1 41 41 LYS HD2 H 1 1.70 0.02 . 1 . . . . . . . . 6393 1 507 . 1 1 41 41 LYS HD3 H 1 1.70 0.02 . 1 . . . . . . . . 6393 1 508 . 1 1 41 41 LYS CE C 13 42.31 0.05 . 1 . . . . . . . . 6393 1 509 . 1 1 41 41 LYS HE2 H 1 3.00 0.02 . 1 . . . . . . . . 6393 1 510 . 1 1 41 41 LYS HE3 H 1 3.00 0.02 . 1 . . . . . . . . 6393 1 511 . 1 1 41 41 LYS C C 13 178.44 0.05 . 1 . . . . . . . . 6393 1 512 . 1 1 42 42 ILE N N 15 110.90 0.05 . 1 . . . . . . . . 6393 1 513 . 1 1 42 42 ILE H H 1 7.30 0.02 . 1 . . . . . . . . 6393 1 514 . 1 1 42 42 ILE CA C 13 60.96 0.05 . 1 . . . . . . . . 6393 1 515 . 1 1 42 42 ILE HA H 1 4.63 0.02 . 1 . . . . . . . . 6393 1 516 . 1 1 42 42 ILE CB C 13 37.89 0.05 . 1 . . . . . . . . 6393 1 517 . 1 1 42 42 ILE HB H 1 2.33 0.02 . 1 . . . . . . . . 6393 1 518 . 1 1 42 42 ILE CG2 C 13 18.84 0.05 . 1 . . . . . . . . 6393 1 519 . 1 1 42 42 ILE HG21 H 1 0.98 0.02 . 1 . . . . . . . . 6393 1 520 . 1 1 42 42 ILE HG22 H 1 0.98 0.02 . 1 . . . . . . . . 6393 1 521 . 1 1 42 42 ILE HG23 H 1 0.98 0.02 . 1 . . . . . . . . 6393 1 522 . 1 1 42 42 ILE CG1 C 13 27.63 0.05 . 1 . . . . . . . . 6393 1 523 . 1 1 42 42 ILE HG12 H 1 1.63 0.02 . 1 . . . . . . . . 6393 1 524 . 1 1 42 42 ILE HG13 H 1 1.45 0.02 . 1 . . . . . . . . 6393 1 525 . 1 1 42 42 ILE CD1 C 13 14.38 0.05 . 1 . . . . . . . . 6393 1 526 . 1 1 42 42 ILE HD11 H 1 0.94 0.02 . 1 . . . . . . . . 6393 1 527 . 1 1 42 42 ILE HD12 H 1 0.94 0.02 . 1 . . . . . . . . 6393 1 528 . 1 1 42 42 ILE HD13 H 1 0.94 0.02 . 1 . . . . . . . . 6393 1 529 . 1 1 42 42 ILE C C 13 176.83 0.05 . 1 . . . . . . . . 6393 1 530 . 1 1 43 43 GLY N N 15 108.33 0.05 . 1 . . . . . . . . 6393 1 531 . 1 1 43 43 GLY H H 1 7.83 0.02 . 1 . . . . . . . . 6393 1 532 . 1 1 43 43 GLY CA C 13 45.74 0.05 . 1 . . . . . . . . 6393 1 533 . 1 1 43 43 GLY HA2 H 1 4.60 0.02 . 1 . . . . . . . . 6393 1 534 . 1 1 43 43 GLY HA3 H 1 3.58 0.02 . 1 . . . . . . . . 6393 1 535 . 1 1 43 43 GLY C C 13 174.18 0.05 . 1 . . . . . . . . 6393 1 536 . 1 1 44 44 PHE N N 15 125.55 0.05 . 1 . . . . . . . . 6393 1 537 . 1 1 44 44 PHE H H 1 8.03 0.02 . 1 . . . . . . . . 6393 1 538 . 1 1 44 44 PHE CA C 13 59.22 0.05 . 1 . . . . . . . . 6393 1 539 . 1 1 44 44 PHE HA H 1 4.54 0.02 . 1 . . . . . . . . 6393 1 540 . 1 1 44 44 PHE CB C 13 40.29 0.05 . 1 . . . . . . . . 6393 1 541 . 1 1 44 44 PHE HB2 H 1 3.01 0.02 . 1 . . . . . . . . 6393 1 542 . 1 1 44 44 PHE HB3 H 1 2.43 0.02 . 1 . . . . . . . . 6393 1 543 . 1 1 44 44 PHE CD1 C 13 131.64 0.05 . 1 . . . . . . . . 6393 1 544 . 1 1 44 44 PHE HD1 H 1 7.14 0.02 . 1 . . . . . . . . 6393 1 545 . 1 1 44 44 PHE CD2 C 13 131.64 0.05 . 1 . . . . . . . . 6393 1 546 . 1 1 44 44 PHE HD2 H 1 7.14 0.02 . 1 . . . . . . . . 6393 1 547 . 1 1 44 44 PHE HE1 H 1 7.39 0.02 . 1 . . . . . . . . 6393 1 548 . 1 1 44 44 PHE HE2 H 1 7.39 0.02 . 1 . . . . . . . . 6393 1 549 . 1 1 44 44 PHE HZ H 1 7.27 0.02 . 1 . . . . . . . . 6393 1 550 . 1 1 44 44 PHE C C 13 171.37 0.05 . 1 . . . . . . . . 6393 1 551 . 1 1 45 45 HIS N N 15 127.08 0.05 . 1 . . . . . . . . 6393 1 552 . 1 1 45 45 HIS H H 1 7.33 0.02 . 1 . . . . . . . . 6393 1 553 . 1 1 45 45 HIS CA C 13 55.36 0.05 . 1 . . . . . . . . 6393 1 554 . 1 1 45 45 HIS HA H 1 4.61 0.02 . 1 . . . . . . . . 6393 1 555 . 1 1 45 45 HIS NE2 N 15 167.67 0.05 . 1 . . . . . . . . 6393 1 556 . 1 1 45 45 HIS HE2 H 1 12.59 0.02 . 1 . . . . . . . . 6393 1 557 . 1 1 45 45 HIS CD2 C 13 118.16 0.05 . 1 . . . . . . . . 6393 1 558 . 1 1 45 45 HIS HD2 H 1 6.85 0.02 . 1 . . . . . . . . 6393 1 559 . 1 1 45 45 HIS ND1 N 15 247.73 0.05 . 1 . . . . . . . . 6393 1 560 . 1 1 45 45 HIS CE1 C 13 140.16 0.05 . 1 . . . . . . . . 6393 1 561 . 1 1 45 45 HIS HE1 H 1 8.71 0.02 . 1 . . . . . . . . 6393 1 562 . 1 1 45 45 HIS CB C 13 34.90 0.05 . 1 . . . . . . . . 6393 1 563 . 1 1 45 45 HIS HB2 H 1 2.99 0.02 . 1 . . . . . . . . 6393 1 564 . 1 1 45 45 HIS HB3 H 1 2.75 0.02 . 1 . . . . . . . . 6393 1 565 . 1 1 45 45 HIS C C 13 175.52 0.05 . 1 . . . . . . . . 6393 1 566 . 1 1 46 46 VAL N N 15 126.58 0.05 . 1 . . . . . . . . 6393 1 567 . 1 1 46 46 VAL H H 1 8.17 0.02 . 1 . . . . . . . . 6393 1 568 . 1 1 46 46 VAL CA C 13 61.97 0.05 . 1 . . . . . . . . 6393 1 569 . 1 1 46 46 VAL HA H 1 3.68 0.02 . 1 . . . . . . . . 6393 1 570 . 1 1 46 46 VAL CB C 13 35.41 0.05 . 1 . . . . . . . . 6393 1 571 . 1 1 46 46 VAL HB H 1 2.37 0.02 . 1 . . . . . . . . 6393 1 572 . 1 1 46 46 VAL CG1 C 13 22.51 0.05 . 1 . . . . . . . . 6393 1 573 . 1 1 46 46 VAL HG11 H 1 0.36 0.02 . 1 . . . . . . . . 6393 1 574 . 1 1 46 46 VAL HG12 H 1 0.36 0.02 . 1 . . . . . . . . 6393 1 575 . 1 1 46 46 VAL HG13 H 1 0.36 0.02 . 1 . . . . . . . . 6393 1 576 . 1 1 46 46 VAL CG2 C 13 21.63 0.05 . 1 . . . . . . . . 6393 1 577 . 1 1 46 46 VAL HG21 H 1 0.19 0.02 . 1 . . . . . . . . 6393 1 578 . 1 1 46 46 VAL HG22 H 1 0.19 0.02 . 1 . . . . . . . . 6393 1 579 . 1 1 46 46 VAL HG23 H 1 0.19 0.02 . 1 . . . . . . . . 6393 1 580 . 1 1 46 46 VAL C C 13 173.99 0.05 . 1 . . . . . . . . 6393 1 581 . 1 1 47 47 CYS N N 15 127.10 0.05 . 1 . . . . . . . . 6393 1 582 . 1 1 47 47 CYS H H 1 8.62 0.02 . 1 . . . . . . . . 6393 1 583 . 1 1 47 47 CYS CA C 13 55.40 0.05 . 1 . . . . . . . . 6393 1 584 . 1 1 47 47 CYS HA H 1 4.50 0.02 . 1 . . . . . . . . 6393 1 585 . 1 1 47 47 CYS CB C 13 45.25 0.05 . 1 . . . . . . . . 6393 1 586 . 1 1 47 47 CYS HB2 H 1 3.56 0.02 . 1 . . . . . . . . 6393 1 587 . 1 1 47 47 CYS HB3 H 1 2.26 0.02 . 1 . . . . . . . . 6393 1 588 . 1 1 47 47 CYS C C 13 172.85 0.05 . 1 . . . . . . . . 6393 1 589 . 1 1 48 48 ALA N N 15 120.80 0.05 . 1 . . . . . . . . 6393 1 590 . 1 1 48 48 ALA H H 1 6.56 0.02 . 1 . . . . . . . . 6393 1 591 . 1 1 48 48 ALA CA C 13 51.44 0.05 . 1 . . . . . . . . 6393 1 592 . 1 1 48 48 ALA HA H 1 4.31 0.02 . 1 . . . . . . . . 6393 1 593 . 1 1 48 48 ALA CB C 13 20.60 0.05 . 1 . . . . . . . . 6393 1 594 . 1 1 48 48 ALA HB1 H 1 1.08 0.02 . 1 . . . . . . . . 6393 1 595 . 1 1 48 48 ALA HB2 H 1 1.08 0.02 . 1 . . . . . . . . 6393 1 596 . 1 1 48 48 ALA HB3 H 1 1.08 0.02 . 1 . . . . . . . . 6393 1 597 . 1 1 48 48 ALA C C 13 174.11 0.05 . 1 . . . . . . . . 6393 1 598 . 1 1 49 49 ALA N N 15 130.44 0.05 . 1 . . . . . . . . 6393 1 599 . 1 1 49 49 ALA H H 1 8.36 0.02 . 1 . . . . . . . . 6393 1 600 . 1 1 49 49 ALA CA C 13 53.62 0.05 . 1 . . . . . . . . 6393 1 601 . 1 1 49 49 ALA HA H 1 3.86 0.02 . 1 . . . . . . . . 6393 1 602 . 1 1 49 49 ALA CB C 13 18.43 0.05 . 1 . . . . . . . . 6393 1 603 . 1 1 49 49 ALA HB1 H 1 0.58 0.02 . 1 . . . . . . . . 6393 1 604 . 1 1 49 49 ALA HB2 H 1 0.58 0.02 . 1 . . . . . . . . 6393 1 605 . 1 1 49 49 ALA HB3 H 1 0.58 0.02 . 1 . . . . . . . . 6393 1 606 . 1 1 49 49 ALA C C 13 176.20 0.05 . 1 . . . . . . . . 6393 1 607 . 1 1 50 50 GLY N N 15 107.05 0.05 . 1 . . . . . . . . 6393 1 608 . 1 1 50 50 GLY H H 1 8.71 0.02 . 1 . . . . . . . . 6393 1 609 . 1 1 50 50 GLY CA C 13 43.91 0.05 . 1 . . . . . . . . 6393 1 610 . 1 1 50 50 GLY HA2 H 1 4.54 0.02 . 1 . . . . . . . . 6393 1 611 . 1 1 50 50 GLY HA3 H 1 3.48 0.02 . 1 . . . . . . . . 6393 1 612 . 1 1 50 50 GLY C C 13 171.07 0.05 . 1 . . . . . . . . 6393 1 613 . 1 1 51 51 TRP N N 15 121.44 0.05 . 1 . . . . . . . . 6393 1 614 . 1 1 51 51 TRP H H 1 8.63 0.02 . 1 . . . . . . . . 6393 1 615 . 1 1 51 51 TRP CA C 13 59.03 0.05 . 1 . . . . . . . . 6393 1 616 . 1 1 51 51 TRP HA H 1 4.98 0.02 . 1 . . . . . . . . 6393 1 617 . 1 1 51 51 TRP CB C 13 32.27 0.05 . 1 . . . . . . . . 6393 1 618 . 1 1 51 51 TRP HB2 H 1 3.54 0.02 . 1 . . . . . . . . 6393 1 619 . 1 1 51 51 TRP HB3 H 1 3.07 0.02 . 1 . . . . . . . . 6393 1 620 . 1 1 51 51 TRP CD1 C 13 129.61 0.05 . 1 . . . . . . . . 6393 1 621 . 1 1 51 51 TRP HD1 H 1 7.39 0.02 . 1 . . . . . . . . 6393 1 622 . 1 1 51 51 TRP NE1 N 15 131.30 0.05 . 1 . . . . . . . . 6393 1 623 . 1 1 51 51 TRP HE1 H 1 10.31 0.02 . 1 . . . . . . . . 6393 1 624 . 1 1 51 51 TRP CE3 C 13 123.09 0.05 . 1 . . . . . . . . 6393 1 625 . 1 1 51 51 TRP HE3 H 1 7.70 0.02 . 1 . . . . . . . . 6393 1 626 . 1 1 51 51 TRP CZ2 C 13 116.34 0.05 . 1 . . . . . . . . 6393 1 627 . 1 1 51 51 TRP HZ2 H 1 8.17 0.02 . 1 . . . . . . . . 6393 1 628 . 1 1 51 51 TRP CZ3 C 13 121.68 0.05 . 1 . . . . . . . . 6393 1 629 . 1 1 51 51 TRP HZ3 H 1 7.33 0.02 . 1 . . . . . . . . 6393 1 630 . 1 1 51 51 TRP HH2 H 1 7.51 0.02 . 1 . . . . . . . . 6393 1 631 . 1 1 51 51 TRP C C 13 174.39 0.05 . 1 . . . . . . . . 6393 1 632 . 1 1 52 52 MET N N 15 118.61 0.05 . 1 . . . . . . . . 6393 1 633 . 1 1 52 52 MET H H 1 9.12 0.02 . 1 . . . . . . . . 6393 1 634 . 1 1 52 52 MET CA C 13 54.49 0.05 . 1 . . . . . . . . 6393 1 635 . 1 1 52 52 MET HA H 1 4.98 0.02 . 1 . . . . . . . . 6393 1 636 . 1 1 52 52 MET CB C 13 39.42 0.05 . 1 . . . . . . . . 6393 1 637 . 1 1 52 52 MET HB2 H 1 2.62 0.02 . 1 . . . . . . . . 6393 1 638 . 1 1 52 52 MET HB3 H 1 2.03 0.02 . 1 . . . . . . . . 6393 1 639 . 1 1 52 52 MET CG C 13 32.67 0.05 . 1 . . . . . . . . 6393 1 640 . 1 1 52 52 MET HG2 H 1 2.70 0.02 . 1 . . . . . . . . 6393 1 641 . 1 1 52 52 MET HG3 H 1 2.40 0.02 . 1 . . . . . . . . 6393 1 642 . 1 1 52 52 MET CE C 13 17.23 0.05 . 1 . . . . . . . . 6393 1 643 . 1 1 52 52 MET HE1 H 1 1.63 0.02 . 1 . . . . . . . . 6393 1 644 . 1 1 52 52 MET HE2 H 1 1.63 0.02 . 1 . . . . . . . . 6393 1 645 . 1 1 52 52 MET HE3 H 1 1.63 0.02 . 1 . . . . . . . . 6393 1 646 . 1 1 52 52 MET C C 13 174.93 0.05 . 1 . . . . . . . . 6393 1 647 . 1 1 53 53 ALA N N 15 120.14 0.05 . 1 . . . . . . . . 6393 1 648 . 1 1 53 53 ALA H H 1 8.55 0.02 . 1 . . . . . . . . 6393 1 649 . 1 1 53 53 ALA CA C 13 53.91 0.05 . 1 . . . . . . . . 6393 1 650 . 1 1 53 53 ALA HA H 1 4.21 0.02 . 1 . . . . . . . . 6393 1 651 . 1 1 53 53 ALA CB C 13 19.65 0.05 . 1 . . . . . . . . 6393 1 652 . 1 1 53 53 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . 6393 1 653 . 1 1 53 53 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . 6393 1 654 . 1 1 53 53 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . 6393 1 655 . 1 1 53 53 ALA C C 13 178.54 0.05 . 1 . . . . . . . . 6393 1 656 . 1 1 54 54 LYS N N 15 112.20 0.05 . 1 . . . . . . . . 6393 1 657 . 1 1 54 54 LYS H H 1 8.87 0.02 . 1 . . . . . . . . 6393 1 658 . 1 1 54 54 LYS CA C 13 57.96 0.05 . 1 . . . . . . . . 6393 1 659 . 1 1 54 54 LYS HA H 1 3.85 0.02 . 1 . . . . . . . . 6393 1 660 . 1 1 54 54 LYS CB C 13 30.16 0.05 . 1 . . . . . . . . 6393 1 661 . 1 1 54 54 LYS HB2 H 1 2.31 0.02 . 1 . . . . . . . . 6393 1 662 . 1 1 54 54 LYS HB3 H 1 2.04 0.02 . 1 . . . . . . . . 6393 1 663 . 1 1 54 54 LYS CG C 13 25.87 0.05 . 1 . . . . . . . . 6393 1 664 . 1 1 54 54 LYS HG2 H 1 1.48 0.02 . 1 . . . . . . . . 6393 1 665 . 1 1 54 54 LYS HG3 H 1 1.41 0.02 . 1 . . . . . . . . 6393 1 666 . 1 1 54 54 LYS CD C 13 29.53 0.05 . 1 . . . . . . . . 6393 1 667 . 1 1 54 54 LYS HD2 H 1 1.71 0.02 . 1 . . . . . . . . 6393 1 668 . 1 1 54 54 LYS HD3 H 1 1.71 0.02 . 1 . . . . . . . . 6393 1 669 . 1 1 54 54 LYS CE C 13 42.25 0.05 . 1 . . . . . . . . 6393 1 670 . 1 1 54 54 LYS HE2 H 1 3.02 0.02 . 1 . . . . . . . . 6393 1 671 . 1 1 54 54 LYS HE3 H 1 3.02 0.02 . 1 . . . . . . . . 6393 1 672 . 1 1 54 54 LYS C C 13 176.10 0.05 . 1 . . . . . . . . 6393 1 673 . 1 1 55 55 GLY N N 15 103.98 0.05 . 1 . . . . . . . . 6393 1 674 . 1 1 55 55 GLY H H 1 8.26 0.02 . 1 . . . . . . . . 6393 1 675 . 1 1 55 55 GLY CA C 13 46.13 0.05 . 1 . . . . . . . . 6393 1 676 . 1 1 55 55 GLY HA2 H 1 4.00 0.02 . 1 . . . . . . . . 6393 1 677 . 1 1 55 55 GLY HA3 H 1 3.73 0.02 . 1 . . . . . . . . 6393 1 678 . 1 1 55 55 GLY C C 13 174.13 0.05 . 1 . . . . . . . . 6393 1 679 . 1 1 56 56 ARG N N 15 121.95 0.05 . 1 . . . . . . . . 6393 1 680 . 1 1 56 56 ARG H H 1 6.86 0.02 . 1 . . . . . . . . 6393 1 681 . 1 1 56 56 ARG CA C 13 55.12 0.05 . 1 . . . . . . . . 6393 1 682 . 1 1 56 56 ARG HA H 1 4.81 0.02 . 1 . . . . . . . . 6393 1 683 . 1 1 56 56 ARG CB C 13 32.13 0.05 . 1 . . . . . . . . 6393 1 684 . 1 1 56 56 ARG HB2 H 1 1.74 0.02 . 1 . . . . . . . . 6393 1 685 . 1 1 56 56 ARG HB3 H 1 1.68 0.02 . 1 . . . . . . . . 6393 1 686 . 1 1 56 56 ARG CG C 13 28.44 0.05 . 1 . . . . . . . . 6393 1 687 . 1 1 56 56 ARG HG2 H 1 1.54 0.02 . 1 . . . . . . . . 6393 1 688 . 1 1 56 56 ARG HG3 H 1 1.47 0.02 . 1 . . . . . . . . 6393 1 689 . 1 1 56 56 ARG CD C 13 43.87 0.05 . 1 . . . . . . . . 6393 1 690 . 1 1 56 56 ARG HD2 H 1 3.27 0.02 . 1 . . . . . . . . 6393 1 691 . 1 1 56 56 ARG HD3 H 1 3.09 0.02 . 1 . . . . . . . . 6393 1 692 . 1 1 56 56 ARG NE N 15 82.69 0.05 . 1 . . . . . . . . 6393 1 693 . 1 1 56 56 ARG HE H 1 7.91 0.02 . 1 . . . . . . . . 6393 1 694 . 1 1 56 56 ARG C C 13 174.11 0.05 . 1 . . . . . . . . 6393 1 695 . 1 1 57 57 VAL N N 15 122.48 0.05 . 1 . . . . . . . . 6393 1 696 . 1 1 57 57 VAL H H 1 7.10 0.02 . 1 . . . . . . . . 6393 1 697 . 1 1 57 57 VAL CA C 13 60.04 0.05 . 1 . . . . . . . . 6393 1 698 . 1 1 57 57 VAL HA H 1 4.67 0.02 . 1 . . . . . . . . 6393 1 699 . 1 1 57 57 VAL CB C 13 35.41 0.05 . 1 . . . . . . . . 6393 1 700 . 1 1 57 57 VAL HB H 1 0.85 0.02 . 1 . . . . . . . . 6393 1 701 . 1 1 57 57 VAL CG1 C 13 24.56 0.05 . 1 . . . . . . . . 6393 1 702 . 1 1 57 57 VAL HG11 H 1 -0.31 0.02 . 1 . . . . . . . . 6393 1 703 . 1 1 57 57 VAL HG12 H 1 -0.31 0.02 . 1 . . . . . . . . 6393 1 704 . 1 1 57 57 VAL HG13 H 1 -0.31 0.02 . 1 . . . . . . . . 6393 1 705 . 1 1 57 57 VAL CG2 C 13 21.34 0.05 . 1 . . . . . . . . 6393 1 706 . 1 1 57 57 VAL HG21 H 1 -0.92 0.02 . 1 . . . . . . . . 6393 1 707 . 1 1 57 57 VAL HG22 H 1 -0.92 0.02 . 1 . . . . . . . . 6393 1 708 . 1 1 57 57 VAL HG23 H 1 -0.92 0.02 . 1 . . . . . . . . 6393 1 709 . 1 1 57 57 VAL C C 13 174.01 0.05 . 1 . . . . . . . . 6393 1 710 . 1 1 58 58 GLY N N 15 112.96 0.05 . 1 . . . . . . . . 6393 1 711 . 1 1 58 58 GLY H H 1 8.17 0.02 . 1 . . . . . . . . 6393 1 712 . 1 1 58 58 GLY CA C 13 46.37 0.05 . 1 . . . . . . . . 6393 1 713 . 1 1 58 58 GLY HA2 H 1 3.89 0.02 . 1 . . . . . . . . 6393 1 714 . 1 1 58 58 GLY HA3 H 1 3.74 0.02 . 1 . . . . . . . . 6393 1 715 . 1 1 58 58 GLY C C 13 171.65 0.05 . 1 . . . . . . . . 6393 1 716 . 1 1 59 59 TYR N N 15 111.41 0.05 . 1 . . . . . . . . 6393 1 717 . 1 1 59 59 TYR H H 1 7.74 0.02 . 1 . . . . . . . . 6393 1 718 . 1 1 59 59 TYR CA C 13 56.23 0.05 . 1 . . . . . . . . 6393 1 719 . 1 1 59 59 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . 6393 1 720 . 1 1 59 59 TYR CB C 13 34.54 0.05 . 1 . . . . . . . . 6393 1 721 . 1 1 59 59 TYR HB2 H 1 3.72 0.02 . 1 . . . . . . . . 6393 1 722 . 1 1 59 59 TYR HB3 H 1 3.20 0.02 . 1 . . . . . . . . 6393 1 723 . 1 1 59 59 TYR CD1 C 13 118.25 0.05 . 1 . . . . . . . . 6393 1 724 . 1 1 59 59 TYR HD1 H 1 6.30 0.02 . 1 . . . . . . . . 6393 1 725 . 1 1 59 59 TYR CD2 C 13 118.25 0.05 . 1 . . . . . . . . 6393 1 726 . 1 1 59 59 TYR HD2 H 1 6.30 0.02 . 1 . . . . . . . . 6393 1 727 . 1 1 59 59 TYR CE1 C 13 118.02 0.05 . 1 . . . . . . . . 6393 1 728 . 1 1 59 59 TYR HE1 H 1 6.26 0.02 . 1 . . . . . . . . 6393 1 729 . 1 1 59 59 TYR CE2 C 13 118.07 0.05 . 1 . . . . . . . . 6393 1 730 . 1 1 59 59 TYR HE2 H 1 6.16 0.02 . 1 . . . . . . . . 6393 1 731 . 1 1 60 60 PRO CA C 13 62.46 0.05 . 1 . . . . . . . . 6393 1 732 . 1 1 60 60 PRO HA H 1 4.54 0.02 . 1 . . . . . . . . 6393 1 733 . 1 1 60 60 PRO CD C 13 50.68 0.05 . 1 . . . . . . . . 6393 1 734 . 1 1 60 60 PRO HD2 H 1 3.72 0.02 . 1 . . . . . . . . 6393 1 735 . 1 1 60 60 PRO HD3 H 1 3.72 0.02 . 1 . . . . . . . . 6393 1 736 . 1 1 60 60 PRO CB C 13 33.45 0.05 . 1 . . . . . . . . 6393 1 737 . 1 1 60 60 PRO HB2 H 1 1.87 0.02 . 1 . . . . . . . . 6393 1 738 . 1 1 60 60 PRO HB3 H 1 1.63 0.02 . 1 . . . . . . . . 6393 1 739 . 1 1 60 60 PRO CG C 13 26.97 0.05 . 1 . . . . . . . . 6393 1 740 . 1 1 60 60 PRO HG2 H 1 1.86 0.02 . 1 . . . . . . . . 6393 1 741 . 1 1 60 60 PRO HG3 H 1 1.86 0.02 . 1 . . . . . . . . 6393 1 742 . 1 1 60 60 PRO C C 13 178.18 0.05 . 1 . . . . . . . . 6393 1 743 . 1 1 61 61 ILE N N 15 107.01 0.05 . 1 . . . . . . . . 6393 1 744 . 1 1 61 61 ILE H H 1 9.57 0.02 . 1 . . . . . . . . 6393 1 745 . 1 1 61 61 ILE CA C 13 56.71 0.05 . 1 . . . . . . . . 6393 1 746 . 1 1 61 61 ILE HA H 1 4.44 0.02 . 1 . . . . . . . . 6393 1 747 . 1 1 61 61 ILE CB C 13 38.42 0.05 . 1 . . . . . . . . 6393 1 748 . 1 1 61 61 ILE HB H 1 2.08 0.02 . 1 . . . . . . . . 6393 1 749 . 1 1 61 61 ILE CG2 C 13 18.43 0.05 . 1 . . . . . . . . 6393 1 750 . 1 1 61 61 ILE HG21 H 1 1.01 0.02 . 1 . . . . . . . . 6393 1 751 . 1 1 61 61 ILE HG22 H 1 1.01 0.02 . 1 . . . . . . . . 6393 1 752 . 1 1 61 61 ILE HG23 H 1 1.01 0.02 . 1 . . . . . . . . 6393 1 753 . 1 1 61 61 ILE CG1 C 13 26.44 0.05 . 1 . . . . . . . . 6393 1 754 . 1 1 61 61 ILE HG12 H 1 1.38 0.02 . 1 . . . . . . . . 6393 1 755 . 1 1 61 61 ILE HG13 H 1 1.38 0.02 . 1 . . . . . . . . 6393 1 756 . 1 1 61 61 ILE CD1 C 13 9.72 0.05 . 1 . . . . . . . . 6393 1 757 . 1 1 61 61 ILE HD11 H 1 0.55 0.02 . 1 . . . . . . . . 6393 1 758 . 1 1 61 61 ILE HD12 H 1 0.55 0.02 . 1 . . . . . . . . 6393 1 759 . 1 1 61 61 ILE HD13 H 1 0.55 0.02 . 1 . . . . . . . . 6393 1 760 . 1 1 62 62 VAL N N 15 132.80 0.05 . 1 . . . . . . . . 6393 1 761 . 1 1 62 62 VAL H H 1 11.15 0.02 . 1 . . . . . . . . 6393 1 762 . 1 1 62 62 VAL CA C 13 64.50 0.05 . 1 . . . . . . . . 6393 1 763 . 1 1 62 62 VAL HA H 1 3.98 0.02 . 1 . . . . . . . . 6393 1 764 . 1 1 62 62 VAL CB C 13 34.21 0.05 . 1 . . . . . . . . 6393 1 765 . 1 1 62 62 VAL HB H 1 2.11 0.02 . 1 . . . . . . . . 6393 1 766 . 1 1 62 62 VAL CG1 C 13 23.16 0.05 . 1 . . . . . . . . 6393 1 767 . 1 1 62 62 VAL HG11 H 1 0.97 0.02 . 1 . . . . . . . . 6393 1 768 . 1 1 62 62 VAL HG12 H 1 0.97 0.02 . 1 . . . . . . . . 6393 1 769 . 1 1 62 62 VAL HG13 H 1 0.97 0.02 . 1 . . . . . . . . 6393 1 770 . 1 1 62 62 VAL CG2 C 13 21.40 0.05 . 1 . . . . . . . . 6393 1 771 . 1 1 62 62 VAL HG21 H 1 0.96 0.02 . 1 . . . . . . . . 6393 1 772 . 1 1 62 62 VAL HG22 H 1 0.96 0.02 . 1 . . . . . . . . 6393 1 773 . 1 1 62 62 VAL HG23 H 1 0.96 0.02 . 1 . . . . . . . . 6393 1 774 . 1 1 62 62 VAL C C 13 175.40 0.05 . 1 . . . . . . . . 6393 1 775 . 1 1 63 63 LYS N N 15 122.61 0.05 . 1 . . . . . . . . 6393 1 776 . 1 1 63 63 LYS H H 1 7.54 0.02 . 1 . . . . . . . . 6393 1 777 . 1 1 63 63 LYS CA C 13 53.00 0.05 . 1 . . . . . . . . 6393 1 778 . 1 1 63 63 LYS HA H 1 4.79 0.02 . 1 . . . . . . . . 6393 1 779 . 1 1 63 63 LYS CB C 13 33.22 0.05 . 1 . . . . . . . . 6393 1 780 . 1 1 63 63 LYS HB2 H 1 1.62 0.02 . 1 . . . . . . . . 6393 1 781 . 1 1 63 63 LYS HB3 H 1 1.47 0.02 . 1 . . . . . . . . 6393 1 782 . 1 1 63 63 LYS CG C 13 24.54 0.05 . 1 . . . . . . . . 6393 1 783 . 1 1 63 63 LYS HG2 H 1 1.26 0.02 . 1 . . . . . . . . 6393 1 784 . 1 1 63 63 LYS HG3 H 1 1.26 0.02 . 1 . . . . . . . . 6393 1 785 . 1 1 63 63 LYS CD C 13 29.25 0.05 . 1 . . . . . . . . 6393 1 786 . 1 1 63 63 LYS HD2 H 1 1.54 0.02 . 1 . . . . . . . . 6393 1 787 . 1 1 63 63 LYS HD3 H 1 1.54 0.02 . 1 . . . . . . . . 6393 1 788 . 1 1 63 63 LYS CE C 13 41.73 0.05 . 1 . . . . . . . . 6393 1 789 . 1 1 63 63 LYS HE2 H 1 2.77 0.02 . 1 . . . . . . . . 6393 1 790 . 1 1 63 63 LYS HE3 H 1 2.77 0.02 . 1 . . . . . . . . 6393 1 791 . 1 1 64 64 PRO CA C 13 63.45 0.05 . 1 . . . . . . . . 6393 1 792 . 1 1 64 64 PRO HA H 1 4.38 0.02 . 1 . . . . . . . . 6393 1 793 . 1 1 64 64 PRO CD C 13 50.56 0.05 . 1 . . . . . . . . 6393 1 794 . 1 1 64 64 PRO HD2 H 1 3.71 0.02 . 1 . . . . . . . . 6393 1 795 . 1 1 64 64 PRO HD3 H 1 3.71 0.02 . 1 . . . . . . . . 6393 1 796 . 1 1 64 64 PRO CB C 13 32.19 0.05 . 1 . . . . . . . . 6393 1 797 . 1 1 64 64 PRO HB2 H 1 2.26 0.02 . 1 . . . . . . . . 6393 1 798 . 1 1 64 64 PRO HB3 H 1 1.88 0.02 . 1 . . . . . . . . 6393 1 799 . 1 1 64 64 PRO CG C 13 27.36 0.05 . 1 . . . . . . . . 6393 1 800 . 1 1 64 64 PRO HG2 H 1 1.98 0.02 . 1 . . . . . . . . 6393 1 801 . 1 1 64 64 PRO HG3 H 1 1.88 0.02 . 1 . . . . . . . . 6393 1 802 . 1 1 64 64 PRO C C 13 175.07 0.05 . 1 . . . . . . . . 6393 1 803 . 1 1 65 65 GLY N N 15 109.68 0.05 . 1 . . . . . . . . 6393 1 804 . 1 1 65 65 GLY H H 1 8.43 0.02 . 1 . . . . . . . . 6393 1 805 . 1 1 65 65 GLY CA C 13 45.54 0.05 . 1 . . . . . . . . 6393 1 806 . 1 1 65 65 GLY HA2 H 1 4.43 0.02 . 1 . . . . . . . . 6393 1 807 . 1 1 65 65 GLY HA3 H 1 3.78 0.02 . 1 . . . . . . . . 6393 1 808 . 1 1 66 66 PRO CA C 13 64.87 0.05 . 1 . . . . . . . . 6393 1 809 . 1 1 66 66 PRO HA H 1 4.03 0.02 . 1 . . . . . . . . 6393 1 810 . 1 1 66 66 PRO CD C 13 50.32 0.05 . 1 . . . . . . . . 6393 1 811 . 1 1 66 66 PRO HD2 H 1 3.69 0.02 . 1 . . . . . . . . 6393 1 812 . 1 1 66 66 PRO HD3 H 1 3.56 0.02 . 1 . . . . . . . . 6393 1 813 . 1 1 66 66 PRO CB C 13 32.42 0.05 . 1 . . . . . . . . 6393 1 814 . 1 1 66 66 PRO HB2 H 1 2.30 0.02 . 1 . . . . . . . . 6393 1 815 . 1 1 66 66 PRO HB3 H 1 1.89 0.02 . 1 . . . . . . . . 6393 1 816 . 1 1 66 66 PRO CG C 13 27.29 0.05 . 1 . . . . . . . . 6393 1 817 . 1 1 66 66 PRO HG2 H 1 2.02 0.02 . 1 . . . . . . . . 6393 1 818 . 1 1 66 66 PRO HG3 H 1 1.93 0.02 . 1 . . . . . . . . 6393 1 819 . 1 1 66 66 PRO C C 13 177.41 0.05 . 1 . . . . . . . . 6393 1 820 . 1 1 67 67 ASN N N 15 113.98 0.05 . 1 . . . . . . . . 6393 1 821 . 1 1 67 67 ASN H H 1 8.37 0.02 . 1 . . . . . . . . 6393 1 822 . 1 1 67 67 ASN CA C 13 52.89 0.05 . 1 . . . . . . . . 6393 1 823 . 1 1 67 67 ASN HA H 1 4.92 0.02 . 1 . . . . . . . . 6393 1 824 . 1 1 67 67 ASN CB C 13 39.04 0.05 . 1 . . . . . . . . 6393 1 825 . 1 1 67 67 ASN HB2 H 1 3.17 0.02 . 1 . . . . . . . . 6393 1 826 . 1 1 67 67 ASN HB3 H 1 2.55 0.02 . 1 . . . . . . . . 6393 1 827 . 1 1 67 67 ASN CG C 13 177.31 0.05 . 1 . . . . . . . . 6393 1 828 . 1 1 67 67 ASN ND2 N 15 112.46 0.05 . 1 . . . . . . . . 6393 1 829 . 1 1 67 67 ASN HD21 H 1 7.25 0.02 . 1 . . . . . . . . 6393 1 830 . 1 1 67 67 ASN HD22 H 1 6.76 0.02 . 1 . . . . . . . . 6393 1 831 . 1 1 67 67 ASN C C 13 173.53 0.05 . 1 . . . . . . . . 6393 1 832 . 1 1 68 68 CYS N N 15 118.42 0.05 . 1 . . . . . . . . 6393 1 833 . 1 1 68 68 CYS H H 1 7.31 0.02 . 1 . . . . . . . . 6393 1 834 . 1 1 68 68 CYS CA C 13 54.29 0.05 . 1 . . . . . . . . 6393 1 835 . 1 1 68 68 CYS HA H 1 5.05 0.02 . 1 . . . . . . . . 6393 1 836 . 1 1 68 68 CYS CB C 13 44.61 0.05 . 1 . . . . . . . . 6393 1 837 . 1 1 68 68 CYS HB2 H 1 3.23 0.02 . 1 . . . . . . . . 6393 1 838 . 1 1 68 68 CYS HB3 H 1 3.01 0.02 . 1 . . . . . . . . 6393 1 839 . 1 1 68 68 CYS C C 13 176.97 0.05 . 1 . . . . . . . . 6393 1 840 . 1 1 69 69 GLY N N 15 114.29 0.05 . 1 . . . . . . . . 6393 1 841 . 1 1 69 69 GLY H H 1 9.57 0.02 . 1 . . . . . . . . 6393 1 842 . 1 1 69 69 GLY CA C 13 45.84 0.05 . 1 . . . . . . . . 6393 1 843 . 1 1 69 69 GLY HA2 H 1 3.74 0.02 . 1 . . . . . . . . 6393 1 844 . 1 1 69 69 GLY HA3 H 1 3.23 0.02 . 1 . . . . . . . . 6393 1 845 . 1 1 69 69 GLY C C 13 177.76 0.05 . 1 . . . . . . . . 6393 1 846 . 1 1 70 70 PHE N N 15 111.29 0.05 . 1 . . . . . . . . 6393 1 847 . 1 1 70 70 PHE H H 1 7.50 0.02 . 1 . . . . . . . . 6393 1 848 . 1 1 70 70 PHE CA C 13 58.99 0.05 . 1 . . . . . . . . 6393 1 849 . 1 1 70 70 PHE HA H 1 4.29 0.02 . 1 . . . . . . . . 6393 1 850 . 1 1 70 70 PHE CB C 13 36.14 0.05 . 1 . . . . . . . . 6393 1 851 . 1 1 70 70 PHE HB2 H 1 3.32 0.02 . 1 . . . . . . . . 6393 1 852 . 1 1 70 70 PHE HB3 H 1 3.14 0.02 . 1 . . . . . . . . 6393 1 853 . 1 1 70 70 PHE CD1 C 13 132.03 0.05 . 1 . . . . . . . . 6393 1 854 . 1 1 70 70 PHE HD1 H 1 7.20 0.02 . 1 . . . . . . . . 6393 1 855 . 1 1 70 70 PHE CD2 C 13 132.03 0.05 . 1 . . . . . . . . 6393 1 856 . 1 1 70 70 PHE HD2 H 1 7.20 0.02 . 1 . . . . . . . . 6393 1 857 . 1 1 70 70 PHE HE1 H 1 7.40 0.02 . 1 . . . . . . . . 6393 1 858 . 1 1 70 70 PHE HE2 H 1 7.40 0.02 . 1 . . . . . . . . 6393 1 859 . 1 1 70 70 PHE HZ H 1 7.44 0.02 . 1 . . . . . . . . 6393 1 860 . 1 1 70 70 PHE C C 13 176.50 0.05 . 1 . . . . . . . . 6393 1 861 . 1 1 71 71 GLY N N 15 105.40 0.05 . 1 . . . . . . . . 6393 1 862 . 1 1 71 71 GLY H H 1 7.38 0.02 . 1 . . . . . . . . 6393 1 863 . 1 1 71 71 GLY CA C 13 46.61 0.05 . 1 . . . . . . . . 6393 1 864 . 1 1 71 71 GLY HA2 H 1 3.97 0.02 . 1 . . . . . . . . 6393 1 865 . 1 1 71 71 GLY HA3 H 1 3.56 0.02 . 1 . . . . . . . . 6393 1 866 . 1 1 71 71 GLY C C 13 174.86 0.05 . 1 . . . . . . . . 6393 1 867 . 1 1 72 72 LYS N N 15 120.15 0.05 . 1 . . . . . . . . 6393 1 868 . 1 1 72 72 LYS H H 1 6.96 0.02 . 1 . . . . . . . . 6393 1 869 . 1 1 72 72 LYS CA C 13 56.18 0.05 . 1 . . . . . . . . 6393 1 870 . 1 1 72 72 LYS HA H 1 4.33 0.02 . 1 . . . . . . . . 6393 1 871 . 1 1 72 72 LYS CB C 13 33.66 0.05 . 1 . . . . . . . . 6393 1 872 . 1 1 72 72 LYS HB2 H 1 1.76 0.02 . 1 . . . . . . . . 6393 1 873 . 1 1 72 72 LYS HB3 H 1 1.76 0.02 . 1 . . . . . . . . 6393 1 874 . 1 1 72 72 LYS CG C 13 25.73 0.05 . 1 . . . . . . . . 6393 1 875 . 1 1 72 72 LYS HG2 H 1 1.59 0.02 . 1 . . . . . . . . 6393 1 876 . 1 1 72 72 LYS HG3 H 1 1.39 0.02 . 1 . . . . . . . . 6393 1 877 . 1 1 72 72 LYS CD C 13 29.01 0.05 . 1 . . . . . . . . 6393 1 878 . 1 1 72 72 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . 6393 1 879 . 1 1 72 72 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . 6393 1 880 . 1 1 72 72 LYS CE C 13 42.25 0.05 . 1 . . . . . . . . 6393 1 881 . 1 1 72 72 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 6393 1 882 . 1 1 72 72 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 6393 1 883 . 1 1 72 72 LYS C C 13 175.70 0.05 . 1 . . . . . . . . 6393 1 884 . 1 1 73 73 THR N N 15 110.40 0.05 . 1 . . . . . . . . 6393 1 885 . 1 1 73 73 THR H H 1 7.91 0.02 . 1 . . . . . . . . 6393 1 886 . 1 1 73 73 THR CA C 13 60.96 0.05 . 1 . . . . . . . . 6393 1 887 . 1 1 73 73 THR HA H 1 4.28 0.02 . 1 . . . . . . . . 6393 1 888 . 1 1 73 73 THR CB C 13 71.06 0.05 . 1 . . . . . . . . 6393 1 889 . 1 1 73 73 THR HB H 1 4.05 0.02 . 1 . . . . . . . . 6393 1 890 . 1 1 73 73 THR CG2 C 13 22.09 0.05 . 1 . . . . . . . . 6393 1 891 . 1 1 73 73 THR HG21 H 1 1.08 0.02 . 1 . . . . . . . . 6393 1 892 . 1 1 73 73 THR HG22 H 1 1.08 0.02 . 1 . . . . . . . . 6393 1 893 . 1 1 73 73 THR HG23 H 1 1.08 0.02 . 1 . . . . . . . . 6393 1 894 . 1 1 73 73 THR C C 13 174.13 0.05 . 1 . . . . . . . . 6393 1 895 . 1 1 74 74 GLY N N 15 109.37 0.05 . 1 . . . . . . . . 6393 1 896 . 1 1 74 74 GLY H H 1 7.93 0.02 . 1 . . . . . . . . 6393 1 897 . 1 1 74 74 GLY CA C 13 43.62 0.05 . 1 . . . . . . . . 6393 1 898 . 1 1 74 74 GLY HA2 H 1 4.48 0.02 . 1 . . . . . . . . 6393 1 899 . 1 1 74 74 GLY HA3 H 1 3.39 0.02 . 1 . . . . . . . . 6393 1 900 . 1 1 74 74 GLY C C 13 172.87 0.05 . 1 . . . . . . . . 6393 1 901 . 1 1 75 75 ILE N N 15 120.74 0.05 . 1 . . . . . . . . 6393 1 902 . 1 1 75 75 ILE H H 1 8.29 0.02 . 1 . . . . . . . . 6393 1 903 . 1 1 75 75 ILE CA C 13 59.51 0.05 . 1 . . . . . . . . 6393 1 904 . 1 1 75 75 ILE HA H 1 4.30 0.02 . 1 . . . . . . . . 6393 1 905 . 1 1 75 75 ILE CB C 13 36.35 0.05 . 1 . . . . . . . . 6393 1 906 . 1 1 75 75 ILE HB H 1 1.65 0.02 . 1 . . . . . . . . 6393 1 907 . 1 1 75 75 ILE CG2 C 13 16.61 0.05 . 1 . . . . . . . . 6393 1 908 . 1 1 75 75 ILE HG21 H 1 0.24 0.02 . 1 . . . . . . . . 6393 1 909 . 1 1 75 75 ILE HG22 H 1 0.24 0.02 . 1 . . . . . . . . 6393 1 910 . 1 1 75 75 ILE HG23 H 1 0.24 0.02 . 1 . . . . . . . . 6393 1 911 . 1 1 75 75 ILE CG1 C 13 27.50 0.05 . 1 . . . . . . . . 6393 1 912 . 1 1 75 75 ILE HG12 H 1 0.99 0.02 . 1 . . . . . . . . 6393 1 913 . 1 1 75 75 ILE HG13 H 1 0.81 0.02 . 1 . . . . . . . . 6393 1 914 . 1 1 75 75 ILE CD1 C 13 11.75 0.05 . 1 . . . . . . . . 6393 1 915 . 1 1 75 75 ILE HD11 H 1 0.10 0.02 . 1 . . . . . . . . 6393 1 916 . 1 1 75 75 ILE HD12 H 1 0.10 0.02 . 1 . . . . . . . . 6393 1 917 . 1 1 75 75 ILE HD13 H 1 0.10 0.02 . 1 . . . . . . . . 6393 1 918 . 1 1 75 75 ILE C C 13 176.66 0.05 . 1 . . . . . . . . 6393 1 919 . 1 1 76 76 ILE N N 15 134.03 0.05 . 1 . . . . . . . . 6393 1 920 . 1 1 76 76 ILE H H 1 8.65 0.02 . 1 . . . . . . . . 6393 1 921 . 1 1 76 76 ILE CA C 13 59.52 0.05 . 1 . . . . . . . . 6393 1 922 . 1 1 76 76 ILE HA H 1 3.65 0.02 . 1 . . . . . . . . 6393 1 923 . 1 1 76 76 ILE CB C 13 33.22 0.05 . 1 . . . . . . . . 6393 1 924 . 1 1 76 76 ILE HB H 1 0.31 0.02 . 1 . . . . . . . . 6393 1 925 . 1 1 76 76 ILE CG2 C 13 17.82 0.05 . 1 . . . . . . . . 6393 1 926 . 1 1 76 76 ILE HG21 H 1 0.62 0.02 . 1 . . . . . . . . 6393 1 927 . 1 1 76 76 ILE HG22 H 1 0.62 0.02 . 1 . . . . . . . . 6393 1 928 . 1 1 76 76 ILE HG23 H 1 0.62 0.02 . 1 . . . . . . . . 6393 1 929 . 1 1 76 76 ILE CG1 C 13 27.45 0.05 . 1 . . . . . . . . 6393 1 930 . 1 1 76 76 ILE HG12 H 1 0.95 0.02 . 1 . . . . . . . . 6393 1 931 . 1 1 76 76 ILE HG13 H 1 0.76 0.02 . 1 . . . . . . . . 6393 1 932 . 1 1 76 76 ILE CD1 C 13 9.42 0.05 . 1 . . . . . . . . 6393 1 933 . 1 1 76 76 ILE HD11 H 1 0.32 0.02 . 1 . . . . . . . . 6393 1 934 . 1 1 76 76 ILE HD12 H 1 0.32 0.02 . 1 . . . . . . . . 6393 1 935 . 1 1 76 76 ILE HD13 H 1 0.32 0.02 . 1 . . . . . . . . 6393 1 936 . 1 1 76 76 ILE C C 13 174.16 0.05 . 1 . . . . . . . . 6393 1 937 . 1 1 77 77 ASP N N 15 126.20 0.05 . 1 . . . . . . . . 6393 1 938 . 1 1 77 77 ASP H H 1 7.98 0.02 . 1 . . . . . . . . 6393 1 939 . 1 1 77 77 ASP CA C 13 53.13 0.05 . 1 . . . . . . . . 6393 1 940 . 1 1 77 77 ASP HA H 1 4.82 0.02 . 1 . . . . . . . . 6393 1 941 . 1 1 77 77 ASP CB C 13 44.37 0.05 . 1 . . . . . . . . 6393 1 942 . 1 1 77 77 ASP HB2 H 1 2.92 0.02 . 1 . . . . . . . . 6393 1 943 . 1 1 77 77 ASP HB3 H 1 2.43 0.02 . 1 . . . . . . . . 6393 1 944 . 1 1 77 77 ASP C C 13 176.57 0.05 . 1 . . . . . . . . 6393 1 945 . 1 1 78 78 TYR N N 15 126.33 0.05 . 1 . . . . . . . . 6393 1 946 . 1 1 78 78 TYR H H 1 9.41 0.02 . 1 . . . . . . . . 6393 1 947 . 1 1 78 78 TYR CA C 13 58.85 0.05 . 1 . . . . . . . . 6393 1 948 . 1 1 78 78 TYR HA H 1 4.71 0.02 . 1 . . . . . . . . 6393 1 949 . 1 1 78 78 TYR CB C 13 36.94 0.05 . 1 . . . . . . . . 6393 1 950 . 1 1 78 78 TYR HB2 H 1 3.15 0.02 . 1 . . . . . . . . 6393 1 951 . 1 1 78 78 TYR HB3 H 1 2.81 0.02 . 1 . . . . . . . . 6393 1 952 . 1 1 78 78 TYR CD1 C 13 134.01 0.05 . 1 . . . . . . . . 6393 1 953 . 1 1 78 78 TYR HD1 H 1 6.86 0.02 . 1 . . . . . . . . 6393 1 954 . 1 1 78 78 TYR CD2 C 13 134.01 0.05 . 1 . . . . . . . . 6393 1 955 . 1 1 78 78 TYR HD2 H 1 6.86 0.02 . 1 . . . . . . . . 6393 1 956 . 1 1 78 78 TYR CE1 C 13 118.11 0.05 . 1 . . . . . . . . 6393 1 957 . 1 1 78 78 TYR HE1 H 1 6.35 0.02 . 1 . . . . . . . . 6393 1 958 . 1 1 78 78 TYR CE2 C 13 117.83 0.05 . 1 . . . . . . . . 6393 1 959 . 1 1 78 78 TYR HE2 H 1 5.91 0.02 . 1 . . . . . . . . 6393 1 960 . 1 1 78 78 TYR HH H 1 11.01 0.02 . 1 . . . . . . . . 6393 1 961 . 1 1 78 78 TYR C C 13 178.77 0.05 . 1 . . . . . . . . 6393 1 962 . 1 1 79 79 GLY N N 15 109.93 0.05 . 1 . . . . . . . . 6393 1 963 . 1 1 79 79 GLY H H 1 8.89 0.02 . 1 . . . . . . . . 6393 1 964 . 1 1 79 79 GLY CA C 13 44.68 0.05 . 1 . . . . . . . . 6393 1 965 . 1 1 79 79 GLY HA2 H 1 4.14 0.02 . 1 . . . . . . . . 6393 1 966 . 1 1 79 79 GLY HA3 H 1 3.72 0.02 . 1 . . . . . . . . 6393 1 967 . 1 1 79 79 GLY C C 13 172.57 0.05 . 1 . . . . . . . . 6393 1 968 . 1 1 80 80 ILE N N 15 117.34 0.05 . 1 . . . . . . . . 6393 1 969 . 1 1 80 80 ILE H H 1 8.20 0.02 . 1 . . . . . . . . 6393 1 970 . 1 1 80 80 ILE CA C 13 61.54 0.05 . 1 . . . . . . . . 6393 1 971 . 1 1 80 80 ILE HA H 1 3.93 0.02 . 1 . . . . . . . . 6393 1 972 . 1 1 80 80 ILE CB C 13 36.65 0.05 . 1 . . . . . . . . 6393 1 973 . 1 1 80 80 ILE HB H 1 1.80 0.02 . 1 . . . . . . . . 6393 1 974 . 1 1 80 80 ILE CG2 C 13 17.62 0.05 . 1 . . . . . . . . 6393 1 975 . 1 1 80 80 ILE HG21 H 1 0.85 0.02 . 1 . . . . . . . . 6393 1 976 . 1 1 80 80 ILE HG22 H 1 0.85 0.02 . 1 . . . . . . . . 6393 1 977 . 1 1 80 80 ILE HG23 H 1 0.85 0.02 . 1 . . . . . . . . 6393 1 978 . 1 1 80 80 ILE CG1 C 13 28.14 0.05 . 1 . . . . . . . . 6393 1 979 . 1 1 80 80 ILE HG12 H 1 1.52 0.02 . 1 . . . . . . . . 6393 1 980 . 1 1 80 80 ILE HG13 H 1 1.17 0.02 . 1 . . . . . . . . 6393 1 981 . 1 1 80 80 ILE CD1 C 13 11.64 0.05 . 1 . . . . . . . . 6393 1 982 . 1 1 80 80 ILE HD11 H 1 0.80 0.02 . 1 . . . . . . . . 6393 1 983 . 1 1 80 80 ILE HD12 H 1 0.80 0.02 . 1 . . . . . . . . 6393 1 984 . 1 1 80 80 ILE HD13 H 1 0.80 0.02 . 1 . . . . . . . . 6393 1 985 . 1 1 80 80 ILE C C 13 177.74 0.05 . 1 . . . . . . . . 6393 1 986 . 1 1 81 81 ARG N N 15 128.44 0.05 . 1 . . . . . . . . 6393 1 987 . 1 1 81 81 ARG H H 1 8.41 0.02 . 1 . . . . . . . . 6393 1 988 . 1 1 81 81 ARG CA C 13 52.89 0.05 . 1 . . . . . . . . 6393 1 989 . 1 1 81 81 ARG HA H 1 4.42 0.02 . 1 . . . . . . . . 6393 1 990 . 1 1 81 81 ARG CB C 13 27.20 0.05 . 1 . . . . . . . . 6393 1 991 . 1 1 81 81 ARG HB2 H 1 2.18 0.02 . 1 . . . . . . . . 6393 1 992 . 1 1 81 81 ARG HB3 H 1 2.18 0.02 . 1 . . . . . . . . 6393 1 993 . 1 1 81 81 ARG CG C 13 25.53 0.05 . 1 . . . . . . . . 6393 1 994 . 1 1 81 81 ARG HG2 H 1 1.98 0.02 . 1 . . . . . . . . 6393 1 995 . 1 1 81 81 ARG HG3 H 1 1.59 0.02 . 1 . . . . . . . . 6393 1 996 . 1 1 81 81 ARG CD C 13 42.01 0.05 . 1 . . . . . . . . 6393 1 997 . 1 1 81 81 ARG HD2 H 1 2.77 0.02 . 1 . . . . . . . . 6393 1 998 . 1 1 81 81 ARG HD3 H 1 2.77 0.02 . 1 . . . . . . . . 6393 1 999 . 1 1 81 81 ARG NE N 15 84.13 0.05 . 1 . . . . . . . . 6393 1 1000 . 1 1 81 81 ARG HE H 1 9.90 0.02 . 1 . . . . . . . . 6393 1 1001 . 1 1 81 81 ARG C C 13 176.62 0.05 . 1 . . . . . . . . 6393 1 1002 . 1 1 82 82 LEU N N 15 124.84 0.05 . 1 . . . . . . . . 6393 1 1003 . 1 1 82 82 LEU H H 1 8.23 0.02 . 1 . . . . . . . . 6393 1 1004 . 1 1 82 82 LEU CA C 13 56.95 0.05 . 1 . . . . . . . . 6393 1 1005 . 1 1 82 82 LEU HA H 1 4.20 0.02 . 1 . . . . . . . . 6393 1 1006 . 1 1 82 82 LEU CB C 13 42.28 0.05 . 1 . . . . . . . . 6393 1 1007 . 1 1 82 82 LEU HB2 H 1 1.71 0.02 . 1 . . . . . . . . 6393 1 1008 . 1 1 82 82 LEU HB3 H 1 1.61 0.02 . 1 . . . . . . . . 6393 1 1009 . 1 1 82 82 LEU CG C 13 27.70 0.05 . 1 . . . . . . . . 6393 1 1010 . 1 1 82 82 LEU HG H 1 1.75 0.02 . 1 . . . . . . . . 6393 1 1011 . 1 1 82 82 LEU CD1 C 13 24.92 0.05 . 1 . . . . . . . . 6393 1 1012 . 1 1 82 82 LEU HD11 H 1 0.95 0.02 . 1 . . . . . . . . 6393 1 1013 . 1 1 82 82 LEU HD12 H 1 0.95 0.02 . 1 . . . . . . . . 6393 1 1014 . 1 1 82 82 LEU HD13 H 1 0.95 0.02 . 1 . . . . . . . . 6393 1 1015 . 1 1 82 82 LEU CD2 C 13 23.96 0.05 . 1 . . . . . . . . 6393 1 1016 . 1 1 82 82 LEU HD21 H 1 0.87 0.02 . 1 . . . . . . . . 6393 1 1017 . 1 1 82 82 LEU HD22 H 1 0.87 0.02 . 1 . . . . . . . . 6393 1 1018 . 1 1 82 82 LEU HD23 H 1 0.87 0.02 . 1 . . . . . . . . 6393 1 1019 . 1 1 82 82 LEU C C 13 177.88 0.05 . 1 . . . . . . . . 6393 1 1020 . 1 1 83 83 ASN N N 15 115.79 0.05 . 1 . . . . . . . . 6393 1 1021 . 1 1 83 83 ASN H H 1 8.65 0.02 . 1 . . . . . . . . 6393 1 1022 . 1 1 83 83 ASN CA C 13 51.83 0.05 . 1 . . . . . . . . 6393 1 1023 . 1 1 83 83 ASN HA H 1 4.96 0.02 . 1 . . . . . . . . 6393 1 1024 . 1 1 83 83 ASN CB C 13 37.74 0.05 . 1 . . . . . . . . 6393 1 1025 . 1 1 83 83 ASN HB2 H 1 3.36 0.02 . 1 . . . . . . . . 6393 1 1026 . 1 1 83 83 ASN HB3 H 1 2.84 0.02 . 1 . . . . . . . . 6393 1 1027 . 1 1 83 83 ASN CG C 13 178.29 0.05 . 1 . . . . . . . . 6393 1 1028 . 1 1 83 83 ASN ND2 N 15 111.95 0.05 . 1 . . . . . . . . 6393 1 1029 . 1 1 83 83 ASN HD21 H 1 7.97 0.02 . 1 . . . . . . . . 6393 1 1030 . 1 1 83 83 ASN HD22 H 1 7.06 0.02 . 1 . . . . . . . . 6393 1 1031 . 1 1 83 83 ASN C C 13 176.00 0.05 . 1 . . . . . . . . 6393 1 1032 . 1 1 84 84 ARG N N 15 121.44 0.05 . 1 . . . . . . . . 6393 1 1033 . 1 1 84 84 ARG H H 1 8.65 0.02 . 1 . . . . . . . . 6393 1 1034 . 1 1 84 84 ARG CA C 13 56.85 0.05 . 1 . . . . . . . . 6393 1 1035 . 1 1 84 84 ARG HA H 1 4.66 0.02 . 1 . . . . . . . . 6393 1 1036 . 1 1 84 84 ARG CB C 13 29.43 0.05 . 1 . . . . . . . . 6393 1 1037 . 1 1 84 84 ARG HB2 H 1 2.04 0.02 . 1 . . . . . . . . 6393 1 1038 . 1 1 84 84 ARG HB3 H 1 1.89 0.02 . 1 . . . . . . . . 6393 1 1039 . 1 1 84 84 ARG CG C 13 28.21 0.05 . 1 . . . . . . . . 6393 1 1040 . 1 1 84 84 ARG HG2 H 1 1.83 0.02 . 1 . . . . . . . . 6393 1 1041 . 1 1 84 84 ARG HG3 H 1 1.46 0.02 . 1 . . . . . . . . 6393 1 1042 . 1 1 84 84 ARG CD C 13 43.04 0.05 . 1 . . . . . . . . 6393 1 1043 . 1 1 84 84 ARG HD2 H 1 2.89 0.02 . 1 . . . . . . . . 6393 1 1044 . 1 1 84 84 ARG HD3 H 1 2.68 0.02 . 1 . . . . . . . . 6393 1 1045 . 1 1 84 84 ARG NE N 15 85.20 0.05 . 1 . . . . . . . . 6393 1 1046 . 1 1 84 84 ARG HE H 1 7.43 0.02 . 1 . . . . . . . . 6393 1 1047 . 1 1 84 84 ARG C C 13 177.53 0.05 . 1 . . . . . . . . 6393 1 1048 . 1 1 85 85 SER N N 15 116.56 0.05 . 1 . . . . . . . . 6393 1 1049 . 1 1 85 85 SER H H 1 8.59 0.02 . 1 . . . . . . . . 6393 1 1050 . 1 1 85 85 SER CA C 13 59.08 0.05 . 1 . . . . . . . . 6393 1 1051 . 1 1 85 85 SER HA H 1 4.66 0.02 . 1 . . . . . . . . 6393 1 1052 . 1 1 85 85 SER CB C 13 63.33 0.05 . 1 . . . . . . . . 6393 1 1053 . 1 1 85 85 SER HB2 H 1 4.11 0.02 . 1 . . . . . . . . 6393 1 1054 . 1 1 85 85 SER HB3 H 1 4.11 0.02 . 1 . . . . . . . . 6393 1 1055 . 1 1 85 85 SER C C 13 174.65 0.05 . 1 . . . . . . . . 6393 1 1056 . 1 1 86 86 GLU N N 15 121.19 0.05 . 1 . . . . . . . . 6393 1 1057 . 1 1 86 86 GLU H H 1 7.22 0.02 . 1 . . . . . . . . 6393 1 1058 . 1 1 86 86 GLU CA C 13 57.68 0.05 . 1 . . . . . . . . 6393 1 1059 . 1 1 86 86 GLU HA H 1 3.86 0.02 . 1 . . . . . . . . 6393 1 1060 . 1 1 86 86 GLU CB C 13 31.54 0.05 . 1 . . . . . . . . 6393 1 1061 . 1 1 86 86 GLU HB2 H 1 2.36 0.02 . 1 . . . . . . . . 6393 1 1062 . 1 1 86 86 GLU HB3 H 1 1.80 0.02 . 1 . . . . . . . . 6393 1 1063 . 1 1 86 86 GLU CG C 13 37.13 0.05 . 1 . . . . . . . . 6393 1 1064 . 1 1 86 86 GLU HG2 H 1 2.86 0.02 . 1 . . . . . . . . 6393 1 1065 . 1 1 86 86 GLU HG3 H 1 2.32 0.02 . 1 . . . . . . . . 6393 1 1066 . 1 1 86 86 GLU C C 13 174.72 0.05 . 1 . . . . . . . . 6393 1 1067 . 1 1 87 87 ARG N N 15 118.07 0.05 . 1 . . . . . . . . 6393 1 1068 . 1 1 87 87 ARG H H 1 7.26 0.02 . 1 . . . . . . . . 6393 1 1069 . 1 1 87 87 ARG CA C 13 54.47 0.05 . 1 . . . . . . . . 6393 1 1070 . 1 1 87 87 ARG HA H 1 4.72 0.02 . 1 . . . . . . . . 6393 1 1071 . 1 1 87 87 ARG CB C 13 31.76 0.05 . 1 . . . . . . . . 6393 1 1072 . 1 1 87 87 ARG HB2 H 1 1.32 0.02 . 1 . . . . . . . . 6393 1 1073 . 1 1 87 87 ARG HB3 H 1 1.15 0.02 . 1 . . . . . . . . 6393 1 1074 . 1 1 87 87 ARG CG C 13 28.88 0.05 . 1 . . . . . . . . 6393 1 1075 . 1 1 87 87 ARG HG2 H 1 1.69 0.02 . 1 . . . . . . . . 6393 1 1076 . 1 1 87 87 ARG HG3 H 1 1.56 0.02 . 1 . . . . . . . . 6393 1 1077 . 1 1 87 87 ARG CD C 13 43.68 0.05 . 1 . . . . . . . . 6393 1 1078 . 1 1 87 87 ARG HD2 H 1 3.09 0.02 . 1 . . . . . . . . 6393 1 1079 . 1 1 87 87 ARG HD3 H 1 3.01 0.02 . 1 . . . . . . . . 6393 1 1080 . 1 1 87 87 ARG NE N 15 85.77 0.05 . 1 . . . . . . . . 6393 1 1081 . 1 1 87 87 ARG HE H 1 7.20 0.02 . 1 . . . . . . . . 6393 1 1082 . 1 1 87 87 ARG C C 13 173.76 0.05 . 1 . . . . . . . . 6393 1 1083 . 1 1 88 88 TRP N N 15 121.51 0.05 . 1 . . . . . . . . 6393 1 1084 . 1 1 88 88 TRP H H 1 8.84 0.02 . 1 . . . . . . . . 6393 1 1085 . 1 1 88 88 TRP CA C 13 54.66 0.05 . 1 . . . . . . . . 6393 1 1086 . 1 1 88 88 TRP HA H 1 4.89 0.02 . 1 . . . . . . . . 6393 1 1087 . 1 1 88 88 TRP CB C 13 33.73 0.05 . 1 . . . . . . . . 6393 1 1088 . 1 1 88 88 TRP HB2 H 1 3.02 0.02 . 1 . . . . . . . . 6393 1 1089 . 1 1 88 88 TRP HB3 H 1 2.32 0.02 . 1 . . . . . . . . 6393 1 1090 . 1 1 88 88 TRP CD1 C 13 127.86 0.05 . 1 . . . . . . . . 6393 1 1091 . 1 1 88 88 TRP HD1 H 1 5.62 0.02 . 1 . . . . . . . . 6393 1 1092 . 1 1 88 88 TRP NE1 N 15 128.86 0.05 . 1 . . . . . . . . 6393 1 1093 . 1 1 88 88 TRP HE1 H 1 10.37 0.02 . 1 . . . . . . . . 6393 1 1094 . 1 1 88 88 TRP CE3 C 13 122.06 0.05 . 1 . . . . . . . . 6393 1 1095 . 1 1 88 88 TRP HE3 H 1 6.17 0.02 . 1 . . . . . . . . 6393 1 1096 . 1 1 88 88 TRP CZ2 C 13 112.74 0.05 . 1 . . . . . . . . 6393 1 1097 . 1 1 88 88 TRP HZ2 H 1 7.14 0.02 . 1 . . . . . . . . 6393 1 1098 . 1 1 88 88 TRP CZ3 C 13 121.17 0.05 . 1 . . . . . . . . 6393 1 1099 . 1 1 88 88 TRP HZ3 H 1 6.62 0.02 . 1 . . . . . . . . 6393 1 1100 . 1 1 88 88 TRP HH2 H 1 7.05 0.02 . 1 . . . . . . . . 6393 1 1101 . 1 1 88 88 TRP C C 13 175.59 0.05 . 1 . . . . . . . . 6393 1 1102 . 1 1 89 89 ASP N N 15 119.39 0.05 . 1 . . . . . . . . 6393 1 1103 . 1 1 89 89 ASP H H 1 8.57 0.02 . 1 . . . . . . . . 6393 1 1104 . 1 1 89 89 ASP CA C 13 54.81 0.05 . 1 . . . . . . . . 6393 1 1105 . 1 1 89 89 ASP HA H 1 5.62 0.02 . 1 . . . . . . . . 6393 1 1106 . 1 1 89 89 ASP CB C 13 40.80 0.05 . 1 . . . . . . . . 6393 1 1107 . 1 1 89 89 ASP HB2 H 1 3.19 0.02 . 1 . . . . . . . . 6393 1 1108 . 1 1 89 89 ASP HB3 H 1 2.92 0.02 . 1 . . . . . . . . 6393 1 1109 . 1 1 89 89 ASP C C 13 174.02 0.05 . 1 . . . . . . . . 6393 1 1110 . 1 1 90 90 ALA N N 15 121.06 0.05 . 1 . . . . . . . . 6393 1 1111 . 1 1 90 90 ALA H H 1 8.44 0.02 . 1 . . . . . . . . 6393 1 1112 . 1 1 90 90 ALA CA C 13 52.26 0.05 . 1 . . . . . . . . 6393 1 1113 . 1 1 90 90 ALA HA H 1 5.11 0.02 . 1 . . . . . . . . 6393 1 1114 . 1 1 90 90 ALA CB C 13 23.38 0.05 . 1 . . . . . . . . 6393 1 1115 . 1 1 90 90 ALA HB1 H 1 1.23 0.02 . 1 . . . . . . . . 6393 1 1116 . 1 1 90 90 ALA HB2 H 1 1.23 0.02 . 1 . . . . . . . . 6393 1 1117 . 1 1 90 90 ALA HB3 H 1 1.23 0.02 . 1 . . . . . . . . 6393 1 1118 . 1 1 90 90 ALA C C 13 175.19 0.05 . 1 . . . . . . . . 6393 1 1119 . 1 1 91 91 TYR N N 15 117.85 0.05 . 1 . . . . . . . . 6393 1 1120 . 1 1 91 91 TYR H H 1 8.41 0.02 . 1 . . . . . . . . 6393 1 1121 . 1 1 91 91 TYR CA C 13 58.98 0.05 . 1 . . . . . . . . 6393 1 1122 . 1 1 91 91 TYR HA H 1 5.10 0.02 . 1 . . . . . . . . 6393 1 1123 . 1 1 91 91 TYR CB C 13 40.95 0.05 . 1 . . . . . . . . 6393 1 1124 . 1 1 91 91 TYR HB2 H 1 2.83 0.02 . 1 . . . . . . . . 6393 1 1125 . 1 1 91 91 TYR HB3 H 1 2.60 0.02 . 1 . . . . . . . . 6393 1 1126 . 1 1 91 91 TYR CD1 C 13 132.54 0.05 . 1 . . . . . . . . 6393 1 1127 . 1 1 91 91 TYR HD1 H 1 6.96 0.02 . 1 . . . . . . . . 6393 1 1128 . 1 1 91 91 TYR CD2 C 13 132.54 0.05 . 1 . . . . . . . . 6393 1 1129 . 1 1 91 91 TYR HD2 H 1 6.96 0.02 . 1 . . . . . . . . 6393 1 1130 . 1 1 91 91 TYR CE1 C 13 117.54 0.05 . 1 . . . . . . . . 6393 1 1131 . 1 1 91 91 TYR HE1 H 1 7.14 0.02 . 1 . . . . . . . . 6393 1 1132 . 1 1 91 91 TYR CE2 C 13 117.54 0.05 . 1 . . . . . . . . 6393 1 1133 . 1 1 91 91 TYR HE2 H 1 7.14 0.02 . 1 . . . . . . . . 6393 1 1134 . 1 1 91 91 TYR HH H 1 8.92 0.02 . 1 . . . . . . . . 6393 1 1135 . 1 1 91 91 TYR C C 13 175.04 0.05 . 1 . . . . . . . . 6393 1 1136 . 1 1 92 92 CYS N N 15 119.90 0.05 . 1 . . . . . . . . 6393 1 1137 . 1 1 92 92 CYS H H 1 8.49 0.02 . 1 . . . . . . . . 6393 1 1138 . 1 1 92 92 CYS CA C 13 50.77 0.05 . 1 . . . . . . . . 6393 1 1139 . 1 1 92 92 CYS HA H 1 5.30 0.02 . 1 . . . . . . . . 6393 1 1140 . 1 1 92 92 CYS CB C 13 37.96 0.05 . 1 . . . . . . . . 6393 1 1141 . 1 1 92 92 CYS HB2 H 1 2.92 0.02 . 1 . . . . . . . . 6393 1 1142 . 1 1 92 92 CYS HB3 H 1 1.00 0.02 . 1 . . . . . . . . 6393 1 1143 . 1 1 92 92 CYS C C 13 173.95 0.05 . 1 . . . . . . . . 6393 1 1144 . 1 1 93 93 TYR N N 15 120.67 0.05 . 1 . . . . . . . . 6393 1 1145 . 1 1 93 93 TYR H H 1 9.45 0.02 . 1 . . . . . . . . 6393 1 1146 . 1 1 93 93 TYR CA C 13 57.29 0.05 . 1 . . . . . . . . 6393 1 1147 . 1 1 93 93 TYR HA H 1 4.93 0.02 . 1 . . . . . . . . 6393 1 1148 . 1 1 93 93 TYR CB C 13 41.97 0.05 . 1 . . . . . . . . 6393 1 1149 . 1 1 93 93 TYR HB2 H 1 2.78 0.02 . 1 . . . . . . . . 6393 1 1150 . 1 1 93 93 TYR HB3 H 1 2.61 0.02 . 1 . . . . . . . . 6393 1 1151 . 1 1 93 93 TYR CD1 C 13 132.92 0.05 . 1 . . . . . . . . 6393 1 1152 . 1 1 93 93 TYR HD1 H 1 6.85 0.02 . 1 . . . . . . . . 6393 1 1153 . 1 1 93 93 TYR CD2 C 13 132.92 0.05 . 1 . . . . . . . . 6393 1 1154 . 1 1 93 93 TYR HD2 H 1 6.85 0.02 . 1 . . . . . . . . 6393 1 1155 . 1 1 93 93 TYR CE1 C 13 117.69 0.05 . 1 . . . . . . . . 6393 1 1156 . 1 1 93 93 TYR HE1 H 1 6.76 0.02 . 1 . . . . . . . . 6393 1 1157 . 1 1 93 93 TYR CE2 C 13 117.69 0.05 . 1 . . . . . . . . 6393 1 1158 . 1 1 93 93 TYR HE2 H 1 6.76 0.02 . 1 . . . . . . . . 6393 1 1159 . 1 1 93 93 TYR C C 13 174.16 0.05 . 1 . . . . . . . . 6393 1 1160 . 1 1 94 94 ASN N N 15 124.52 0.05 . 1 . . . . . . . . 6393 1 1161 . 1 1 94 94 ASN H H 1 7.86 0.02 . 1 . . . . . . . . 6393 1 1162 . 1 1 94 94 ASN CA C 13 49.85 0.05 . 1 . . . . . . . . 6393 1 1163 . 1 1 94 94 ASN HA H 1 4.79 0.02 . 1 . . . . . . . . 6393 1 1164 . 1 1 94 94 ASN CB C 13 41.64 0.05 . 1 . . . . . . . . 6393 1 1165 . 1 1 94 94 ASN HB2 H 1 2.83 0.02 . 1 . . . . . . . . 6393 1 1166 . 1 1 94 94 ASN HB3 H 1 2.83 0.02 . 1 . . . . . . . . 6393 1 1167 . 1 1 94 94 ASN CG C 13 175.79 0.05 . 1 . . . . . . . . 6393 1 1168 . 1 1 94 94 ASN ND2 N 15 113.49 0.05 . 1 . . . . . . . . 6393 1 1169 . 1 1 94 94 ASN HD21 H 1 7.38 0.02 . 1 . . . . . . . . 6393 1 1170 . 1 1 94 94 ASN HD22 H 1 6.89 0.02 . 1 . . . . . . . . 6393 1 1171 . 1 1 95 95 PRO CA C 13 64.10 0.05 . 1 . . . . . . . . 6393 1 1172 . 1 1 95 95 PRO HA H 1 4.16 0.02 . 1 . . . . . . . . 6393 1 1173 . 1 1 95 95 PRO CD C 13 51.31 0.05 . 1 . . . . . . . . 6393 1 1174 . 1 1 95 95 PRO HD2 H 1 3.80 0.02 . 1 . . . . . . . . 6393 1 1175 . 1 1 95 95 PRO HD3 H 1 3.47 0.02 . 1 . . . . . . . . 6393 1 1176 . 1 1 95 95 PRO CB C 13 32.37 0.05 . 1 . . . . . . . . 6393 1 1177 . 1 1 95 95 PRO HB2 H 1 2.30 0.02 . 1 . . . . . . . . 6393 1 1178 . 1 1 95 95 PRO HB3 H 1 1.75 0.02 . 1 . . . . . . . . 6393 1 1179 . 1 1 95 95 PRO CG C 13 26.68 0.05 . 1 . . . . . . . . 6393 1 1180 . 1 1 95 95 PRO HG2 H 1 2.07 0.02 . 1 . . . . . . . . 6393 1 1181 . 1 1 95 95 PRO HG3 H 1 1.57 0.02 . 1 . . . . . . . . 6393 1 1182 . 1 1 95 95 PRO C C 13 177.13 0.05 . 1 . . . . . . . . 6393 1 1183 . 1 1 96 96 HIS N N 15 116.31 0.05 . 1 . . . . . . . . 6393 1 1184 . 1 1 96 96 HIS H H 1 8.33 0.02 . 1 . . . . . . . . 6393 1 1185 . 1 1 96 96 HIS CA C 13 55.45 0.05 . 1 . . . . . . . . 6393 1 1186 . 1 1 96 96 HIS HA H 1 4.64 0.02 . 1 . . . . . . . . 6393 1 1187 . 1 1 96 96 HIS NE2 N 15 176.93 0.05 . 1 . . . . . . . . 6393 1 1188 . 1 1 96 96 HIS CD2 C 13 120.12 0.05 . 1 . . . . . . . . 6393 1 1189 . 1 1 96 96 HIS HD2 H 1 7.25 0.02 . 1 . . . . . . . . 6393 1 1190 . 1 1 96 96 HIS ND1 N 15 193.11 0.05 . 1 . . . . . . . . 6393 1 1191 . 1 1 96 96 HIS CE1 C 13 137.33 0.05 . 1 . . . . . . . . 6393 1 1192 . 1 1 96 96 HIS HE1 H 1 8.28 0.02 . 1 . . . . . . . . 6393 1 1193 . 1 1 96 96 HIS CB C 13 29.57 0.05 . 1 . . . . . . . . 6393 1 1194 . 1 1 96 96 HIS HB2 H 1 3.27 0.02 . 1 . . . . . . . . 6393 1 1195 . 1 1 96 96 HIS HB3 H 1 3.03 0.02 . 1 . . . . . . . . 6393 1 1196 . 1 1 96 96 HIS C C 13 174.56 0.05 . 1 . . . . . . . . 6393 1 1197 . 1 1 97 97 ALA N N 15 123.74 0.05 . 1 . . . . . . . . 6393 1 1198 . 1 1 97 97 ALA H H 1 7.41 0.02 . 1 . . . . . . . . 6393 1 1199 . 1 1 97 97 ALA CA C 13 52.07 0.05 . 1 . . . . . . . . 6393 1 1200 . 1 1 97 97 ALA HA H 1 4.30 0.02 . 1 . . . . . . . . 6393 1 1201 . 1 1 97 97 ALA CB C 13 19.86 0.05 . 1 . . . . . . . . 6393 1 1202 . 1 1 97 97 ALA HB1 H 1 1.25 0.02 . 1 . . . . . . . . 6393 1 1203 . 1 1 97 97 ALA HB2 H 1 1.25 0.02 . 1 . . . . . . . . 6393 1 1204 . 1 1 97 97 ALA HB3 H 1 1.25 0.02 . 1 . . . . . . . . 6393 1 1205 . 1 1 97 97 ALA C C 13 176.62 0.05 . 1 . . . . . . . . 6393 1 1206 . 1 1 98 98 LYS N N 15 127.48 0.05 . 1 . . . . . . . . 6393 1 1207 . 1 1 98 98 LYS H H 1 8.04 0.02 . 1 . . . . . . . . 6393 1 1208 . 1 1 98 98 LYS CA C 13 58.25 0.05 . 1 . . . . . . . . 6393 1 1209 . 1 1 98 98 LYS HA H 1 4.03 0.02 . 1 . . . . . . . . 6393 1 1210 . 1 1 98 98 LYS CB C 13 33.46 0.05 . 1 . . . . . . . . 6393 1 1211 . 1 1 98 98 LYS HB2 H 1 1.75 0.02 . 1 . . . . . . . . 6393 1 1212 . 1 1 98 98 LYS HB3 H 1 1.65 0.02 . 1 . . . . . . . . 6393 1 1213 . 1 1 98 98 LYS CG C 13 24.82 0.05 . 1 . . . . . . . . 6393 1 1214 . 1 1 98 98 LYS HG2 H 1 1.37 0.02 . 1 . . . . . . . . 6393 1 1215 . 1 1 98 98 LYS HG3 H 1 1.37 0.02 . 1 . . . . . . . . 6393 1 1216 . 1 1 98 98 LYS CD C 13 29.27 0.05 . 1 . . . . . . . . 6393 1 1217 . 1 1 98 98 LYS HD2 H 1 1.64 0.02 . 1 . . . . . . . . 6393 1 1218 . 1 1 98 98 LYS HD3 H 1 1.64 0.02 . 1 . . . . . . . . 6393 1 1219 . 1 1 98 98 LYS CE C 13 42.10 0.05 . 1 . . . . . . . . 6393 1 1220 . 1 1 98 98 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 6393 1 1221 . 1 1 98 98 LYS HE3 H 1 2.97 0.02 . 1 . . . . . . . . 6393 1 stop_ save_